REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG XDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAEYYRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.724 174.900 -0.293 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 2 P HA 0.367 nan 4.420 nan 0.000 0.274 2 P C -1.121 175.844 177.300 -0.558 0.000 1.237 2 P CA 0.086 63.023 63.100 -0.273 0.000 0.793 2 P CB 1.196 32.817 31.700 -0.132 0.000 0.977 3 H N -0.833 118.253 119.070 0.026 0.000 2.928 3 H HA 0.469 5.025 4.556 -0.001 0.000 0.371 3 H C -0.202 175.166 175.328 0.067 0.000 1.186 3 H CA -0.477 55.597 56.048 0.044 0.000 1.134 3 H CB 2.246 32.028 29.762 0.033 0.000 1.824 3 H HN 0.511 nan 8.280 nan 0.000 0.554 4 S N 1.143 116.976 115.700 0.222 0.000 2.595 4 S HA 0.575 5.044 4.470 -0.001 0.000 0.281 4 S C -1.349 173.380 174.600 0.215 0.000 1.117 4 S CA -0.890 57.427 58.200 0.196 0.000 0.873 4 S CB 2.395 65.719 63.200 0.207 0.000 1.108 4 S HN 0.350 nan 8.310 nan 0.000 0.477 5 L N 1.574 122.926 121.223 0.214 0.000 2.376 5 L HA 0.707 5.047 4.340 -0.001 0.000 0.275 5 L C -0.799 176.236 176.870 0.275 0.000 0.987 5 L CA -0.290 54.706 54.840 0.259 0.000 0.828 5 L CB 1.310 43.559 42.059 0.316 0.000 1.249 5 L HN 0.902 nan 8.230 nan 0.000 0.409 6 R N 4.157 124.818 120.500 0.269 0.000 2.744 6 R HA 0.565 4.904 4.340 -0.001 0.000 0.279 6 R C -1.777 174.589 176.300 0.111 0.000 0.977 6 R CA -0.707 55.539 56.100 0.244 0.000 0.906 6 R CB 2.243 32.691 30.300 0.247 0.000 1.197 6 R HN 0.490 nan 8.270 nan 0.000 0.463 7 Y N 1.544 121.991 120.300 0.245 0.000 2.338 7 Y HA 0.395 4.944 4.550 -0.001 0.000 0.333 7 Y C -0.790 175.164 175.900 0.090 0.000 0.968 7 Y CA -0.626 57.640 58.100 0.278 0.000 1.123 7 Y CB 1.298 39.906 38.460 0.247 0.000 1.165 7 Y HN 0.405 nan 8.280 nan 0.000 0.452 8 F N 3.223 123.351 119.950 0.295 0.000 2.385 8 F HA 0.575 5.101 4.527 -0.001 0.000 0.360 8 F C -0.252 175.593 175.800 0.074 0.000 1.122 8 F CA -1.003 57.100 58.000 0.172 0.000 1.090 8 F CB 0.988 40.086 39.000 0.164 0.000 1.150 8 F HN 0.065 nan 8.300 nan 0.000 0.472 9 V N 2.719 122.695 119.914 0.103 0.000 2.555 9 V HA 0.647 4.767 4.120 -0.001 0.000 0.302 9 V C -0.333 175.640 176.094 -0.201 0.000 1.038 9 V CA -0.549 61.674 62.300 -0.130 0.000 0.887 9 V CB 2.214 33.910 31.823 -0.211 0.000 0.991 9 V HN 0.789 nan 8.190 nan 0.000 0.434 10 T N 3.279 117.647 114.554 -0.310 0.000 2.921 10 T HA 0.763 5.112 4.350 -0.001 0.000 0.297 10 T C -0.550 174.029 174.700 -0.202 0.000 1.013 10 T CA -0.446 61.535 62.100 -0.198 0.000 0.990 10 T CB 1.786 70.598 68.868 -0.093 0.000 1.023 10 T HN 0.945 nan 8.240 nan 0.000 0.447 11 A N 2.466 125.258 122.820 -0.047 0.000 2.335 11 A HA 0.791 5.111 4.320 -0.001 0.000 0.304 11 A C -0.906 176.752 177.584 0.123 0.000 1.118 11 A CA -0.677 51.436 52.037 0.127 0.000 0.757 11 A CB 1.063 20.210 19.000 0.245 0.000 1.188 11 A HN 0.688 nan 8.150 nan 0.000 0.460 12 V N 2.878 122.859 119.914 0.113 0.000 2.443 12 V HA 0.466 4.585 4.120 -0.001 0.000 0.293 12 V C 0.518 176.668 176.094 0.094 0.000 1.021 12 V CA -0.444 61.908 62.300 0.088 0.000 0.848 12 V CB 1.488 33.335 31.823 0.040 0.000 0.998 12 V HN 1.081 nan 8.190 nan 0.000 0.424 13 S N 4.864 120.630 115.700 0.109 0.000 2.603 13 S HA 0.631 5.100 4.470 -0.001 0.000 0.268 13 S C 0.108 174.742 174.600 0.057 0.000 1.317 13 S CA -0.732 57.528 58.200 0.100 0.000 1.012 13 S CB 0.727 64.011 63.200 0.139 0.000 0.926 13 S HN 0.915 nan 8.310 nan 0.000 0.539 14 R N -0.467 120.062 120.500 0.049 0.000 2.754 14 R HA 0.359 4.698 4.340 -0.001 0.000 0.255 14 R C -3.426 172.890 176.300 0.027 0.000 1.723 14 R CA -1.575 54.540 56.100 0.026 0.000 1.596 14 R CB -0.224 30.087 30.300 0.019 0.000 1.424 14 R HN 0.338 nan 8.270 nan 0.000 0.662 15 P HA -0.041 nan 4.420 nan 0.000 0.261 15 P C 0.978 178.290 177.300 0.019 0.000 1.173 15 P CA 1.993 65.111 63.100 0.031 0.000 0.760 15 P CB 0.706 32.428 31.700 0.036 0.000 0.783 16 G N 2.354 111.166 108.800 0.019 0.000 2.179 16 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 16 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 16 G C 0.443 175.349 174.900 0.011 0.000 0.977 16 G CA 0.166 45.274 45.100 0.013 0.000 0.641 16 G HN 0.522 nan 8.290 nan 0.000 0.533 17 L N 0.123 121.354 121.223 0.013 0.000 3.122 17 L HA 0.552 4.891 4.340 -0.001 0.000 0.274 17 L C 1.392 178.271 176.870 0.015 0.000 1.222 17 L CA 0.262 55.109 54.840 0.011 0.000 1.028 17 L CB 0.242 42.305 42.059 0.008 0.000 1.386 17 L HN 1.103 nan 8.230 nan 0.000 0.578 18 G N 0.298 109.109 108.800 0.019 0.000 2.472 18 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.205 18 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.205 18 G C -0.654 174.264 174.900 0.031 0.000 1.270 18 G CA -0.880 44.233 45.100 0.022 0.000 0.974 18 G HN 0.045 nan 8.290 nan 0.000 0.542 19 E N 1.240 121.461 120.200 0.035 0.000 2.408 19 E HA 0.405 4.754 4.350 -0.001 0.000 0.259 19 E C -1.949 174.688 176.600 0.061 0.000 1.110 19 E CA -1.177 55.251 56.400 0.047 0.000 0.929 19 E CB -0.071 29.658 29.700 0.048 0.000 0.971 19 E HN 0.294 nan 8.360 nan 0.000 0.438 20 P HA 0.063 nan 4.420 nan 0.000 0.269 20 P C -0.197 177.174 177.300 0.119 0.000 1.215 20 P CA 0.057 63.219 63.100 0.102 0.000 0.780 20 P CB 0.502 32.282 31.700 0.133 0.000 0.898 21 R N 2.032 122.596 120.500 0.106 0.000 2.357 21 R HA 0.338 4.677 4.340 -0.001 0.000 0.296 21 R C -1.310 175.093 176.300 0.171 0.000 1.052 21 R CA -0.367 55.794 56.100 0.103 0.000 0.988 21 R CB 0.161 30.486 30.300 0.042 0.000 1.025 21 R HN 0.463 nan 8.270 nan 0.000 0.469 22 Y N 4.901 125.234 120.300 0.056 0.000 2.391 22 Y HA 0.419 4.968 4.550 -0.001 0.000 0.341 22 Y C -1.129 174.831 175.900 0.099 0.000 0.965 22 Y CA -0.892 57.256 58.100 0.080 0.000 1.067 22 Y CB 1.609 40.157 38.460 0.147 0.000 1.199 22 Y HN 0.639 nan 8.280 nan 0.000 0.450 23 M N 5.240 124.499 119.600 -0.568 0.000 2.446 23 M HA 0.503 4.982 4.480 -0.001 0.000 0.294 23 M C -2.026 174.003 176.300 -0.452 0.000 1.158 23 M CA -0.303 54.780 55.300 -0.362 0.000 0.899 23 M CB 2.127 34.610 32.600 -0.195 0.000 1.687 23 M HN 0.766 nan 8.290 nan 0.000 0.455 24 E N 3.105 123.185 120.200 -0.200 0.000 2.256 24 E HA 0.603 4.953 4.350 -0.001 0.000 0.268 24 E C -1.653 174.962 176.600 0.026 0.000 0.877 24 E CA -0.848 55.522 56.400 -0.050 0.000 0.757 24 E CB 3.018 32.754 29.700 0.059 0.000 1.183 24 E HN 0.479 nan 8.360 nan 0.000 0.418 25 V N 1.650 121.661 119.914 0.162 0.000 2.577 25 V HA 0.584 4.703 4.120 -0.001 0.000 0.303 25 V C 0.191 176.406 176.094 0.201 0.000 1.042 25 V CA -0.836 61.525 62.300 0.103 0.000 0.872 25 V CB 1.910 33.781 31.823 0.080 0.000 0.998 25 V HN 0.762 nan 8.190 nan 0.000 0.423 26 G N 2.856 111.622 108.800 -0.057 0.000 2.400 26 G HA2 0.704 4.663 3.960 -0.001 0.000 0.333 26 G HA3 0.704 4.663 3.960 -0.001 0.000 0.333 26 G C -1.776 173.118 174.900 -0.010 0.000 1.143 26 G CA -0.385 44.589 45.100 -0.211 0.000 0.914 26 G HN 0.468 nan 8.290 nan 0.000 0.480 27 Y N 0.056 120.572 120.300 0.361 0.000 2.477 27 Y HA 0.483 5.032 4.550 -0.001 0.000 0.347 27 Y C -0.198 175.864 175.900 0.269 0.000 0.981 27 Y CA -0.841 57.521 58.100 0.436 0.000 1.033 27 Y CB 2.847 41.524 38.460 0.361 0.000 1.245 27 Y HN 0.357 nan 8.280 nan 0.000 0.455 28 V N 4.297 124.382 119.914 0.285 0.000 2.357 28 V HA 0.316 4.436 4.120 -0.001 0.000 0.284 28 V C -0.304 175.964 176.094 0.291 0.000 1.018 28 V CA -0.597 61.775 62.300 0.119 0.000 0.841 28 V CB 0.744 32.509 31.823 -0.097 0.000 0.991 28 V HN 0.977 nan 8.190 nan 0.000 0.437 29 D N 3.343 123.913 120.400 0.284 0.000 3.685 29 D HA -0.220 4.419 4.640 -0.001 0.000 0.152 29 D C 0.483 176.964 176.300 0.302 0.000 0.966 29 D CA 1.675 55.836 54.000 0.269 0.000 1.085 29 D CB -0.334 40.640 40.800 0.290 0.000 0.521 29 D HN 0.703 nan 8.370 nan 0.000 0.543 30 D N 0.567 121.155 120.400 0.314 0.000 2.525 30 D HA 0.161 4.801 4.640 -0.001 0.000 0.229 30 D C -0.349 176.346 176.300 0.658 0.000 1.202 30 D CA 0.337 54.555 54.000 0.363 0.000 0.828 30 D CB 0.258 41.133 40.800 0.125 0.000 1.008 30 D HN 0.030 nan 8.370 nan 0.000 0.493 31 T N 0.859 115.806 114.554 0.655 0.000 2.770 31 T HA 0.140 4.489 4.350 -0.001 0.000 0.283 31 T C 0.088 175.070 174.700 0.470 0.000 0.988 31 T CA -0.586 61.859 62.100 0.574 0.000 0.957 31 T CB 2.390 71.561 68.868 0.504 0.000 0.930 31 T HN 0.015 nan 8.240 nan 0.000 0.443 32 E N 2.634 122.962 120.200 0.213 0.000 2.376 32 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 32 E C -0.096 176.514 176.600 0.016 0.000 1.009 32 E CA -0.152 56.077 56.400 -0.284 0.000 0.902 32 E CB 0.318 29.809 29.700 -0.348 0.000 0.972 32 E HN 0.691 nan 8.360 nan 0.000 0.439 33 F N 3.917 123.721 119.950 -0.243 0.000 2.834 33 F HA 0.242 4.768 4.527 -0.001 0.000 0.332 33 F C -0.685 175.023 175.800 -0.155 0.000 1.056 33 F CA -0.189 57.669 58.000 -0.237 0.000 1.178 33 F CB 0.253 39.101 39.000 -0.253 0.000 1.037 33 F HN 0.144 nan 8.300 nan 0.000 0.580 34 V N -0.459 119.070 119.914 -0.643 0.000 3.147 34 V HA 0.746 4.865 4.120 -0.001 0.000 0.306 34 V C -1.040 174.974 176.094 -0.134 0.000 1.209 34 V CA -1.093 61.028 62.300 -0.298 0.000 1.023 34 V CB 1.923 33.595 31.823 -0.253 0.000 1.059 34 V HN 0.512 nan 8.190 nan 0.000 0.435 35 R N 1.923 122.384 120.500 -0.066 0.000 2.594 35 R HA 0.666 5.005 4.340 -0.001 0.000 0.265 35 R C -2.698 173.369 176.300 -0.389 0.000 1.070 35 R CA -0.530 55.439 56.100 -0.219 0.000 0.909 35 R CB 2.467 32.658 30.300 -0.182 0.000 1.243 35 R HN 0.921 nan 8.270 nan 0.000 0.455 36 F N 3.053 122.639 119.950 -0.607 0.000 2.539 36 F HA 0.433 4.960 4.527 -0.001 0.000 0.318 36 F C -1.463 174.173 175.800 -0.274 0.000 1.135 36 F CA -0.548 57.139 58.000 -0.522 0.000 0.915 36 F CB 1.882 40.463 39.000 -0.697 0.000 1.176 36 F HN 0.480 nan 8.300 nan 0.000 0.440 37 D N 2.945 122.833 120.400 -0.853 0.000 2.575 37 D HA 0.163 4.802 4.640 -0.001 0.000 0.250 37 D C 0.560 176.483 176.300 -0.629 0.000 1.279 37 D CA -0.027 53.656 54.000 -0.528 0.000 0.925 37 D CB 1.971 42.578 40.800 -0.322 0.000 1.261 37 D HN 0.524 nan 8.370 nan 0.000 0.567 38 S N 2.361 117.863 115.700 -0.329 0.000 2.465 38 S HA -0.163 4.306 4.470 -0.001 0.000 0.241 38 S C 0.840 175.373 174.600 -0.111 0.000 1.000 38 S CA 0.762 58.885 58.200 -0.129 0.000 0.964 38 S CB 0.050 63.354 63.200 0.173 0.000 0.763 38 S HN 0.345 nan 8.310 nan 0.000 0.512 39 D N 1.832 122.156 120.400 -0.127 0.000 2.336 39 D HA 0.510 5.149 4.640 -0.001 0.000 0.228 39 D C 0.515 176.749 176.300 -0.110 0.000 1.120 39 D CA 0.243 54.189 54.000 -0.090 0.000 0.839 39 D CB 0.398 41.159 40.800 -0.066 0.000 0.932 39 D HN 0.601 nan 8.370 nan 0.000 0.509 40 A N 0.463 123.188 122.820 -0.159 0.000 2.264 40 A HA 0.339 4.658 4.320 -0.001 0.000 0.304 40 A C 1.347 178.868 177.584 -0.104 0.000 1.100 40 A CA -0.468 51.483 52.037 -0.143 0.000 0.839 40 A CB 0.666 19.549 19.000 -0.195 0.000 1.121 40 A HN 0.174 nan 8.150 nan 0.000 0.496 41 E N -0.193 119.960 120.200 -0.078 0.000 2.285 41 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 41 E C 0.281 176.855 176.600 -0.043 0.000 0.997 41 E CA 1.300 57.669 56.400 -0.052 0.000 0.845 41 E CB -0.054 29.622 29.700 -0.040 0.000 0.782 41 E HN 0.563 nan 8.360 nan 0.000 0.491 42 N N 0.981 119.648 118.700 -0.055 0.000 2.765 42 N HA 0.236 4.976 4.740 -0.001 0.000 0.277 42 N C -2.827 172.653 175.510 -0.050 0.000 1.750 42 N CA -2.236 50.795 53.050 -0.031 0.000 0.827 42 N CB 1.069 39.543 38.487 -0.022 0.000 1.200 42 N HN -0.159 nan 8.380 nan 0.000 0.494 43 P HA 0.016 nan 4.420 nan 0.000 0.256 43 P C -0.731 176.592 177.300 0.038 0.000 1.173 43 P CA 0.546 63.527 63.100 -0.198 0.000 0.768 43 P CB 0.333 31.914 31.700 -0.198 0.000 0.758 44 R N 2.633 123.131 120.500 -0.003 0.000 2.707 44 R HA 0.330 4.670 4.340 -0.001 0.000 0.272 44 R C -0.930 175.554 176.300 0.307 0.000 1.011 44 R CA -0.956 55.289 56.100 0.242 0.000 0.893 44 R CB 0.952 31.324 30.300 0.120 0.000 1.233 44 R HN 0.338 nan 8.270 nan 0.000 0.464 45 Y N 1.398 121.948 120.300 0.416 0.000 2.425 45 Y HA 0.107 4.657 4.550 -0.001 0.000 0.331 45 Y C 0.369 176.411 175.900 0.237 0.000 1.157 45 Y CA 0.998 59.341 58.100 0.405 0.000 1.372 45 Y CB 0.832 39.532 38.460 0.401 0.000 1.253 45 Y HN 0.381 nan 8.280 nan 0.000 0.536 46 E N 6.182 126.510 120.200 0.214 0.000 2.343 46 E HA 0.351 4.701 4.350 -0.001 0.000 0.270 46 E C -2.703 173.805 176.600 -0.153 0.000 0.895 46 E CA -2.459 53.842 56.400 -0.164 0.000 0.767 46 E CB 1.903 31.485 29.700 -0.196 0.000 1.248 46 E HN 0.325 nan 8.360 nan 0.000 0.440 47 P HA 0.149 nan 4.420 nan 0.000 0.275 47 P C -0.265 176.927 177.300 -0.179 0.000 1.228 47 P CA -0.286 62.703 63.100 -0.186 0.000 0.786 47 P CB 1.131 32.664 31.700 -0.278 0.000 0.927 48 R N 0.644 121.044 120.500 -0.166 0.000 2.487 48 R HA 0.421 4.760 4.340 -0.001 0.000 0.272 48 R C 0.320 176.520 176.300 -0.167 0.000 0.928 48 R CA -0.152 55.851 56.100 -0.161 0.000 1.077 48 R CB 0.665 30.870 30.300 -0.159 0.000 1.265 48 R HN 0.532 nan 8.270 nan 0.000 0.537 49 A N 0.687 123.345 122.820 -0.271 0.000 2.386 49 A HA 0.526 4.845 4.320 -0.001 0.000 0.311 49 A C 0.766 178.092 177.584 -0.431 0.000 1.068 49 A CA -0.584 51.226 52.037 -0.378 0.000 0.743 49 A CB 2.103 20.697 19.000 -0.677 0.000 1.258 49 A HN -0.020 nan 8.150 nan 0.000 0.429 50 R N 1.604 121.970 120.500 -0.223 0.000 2.091 50 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 50 R C 1.668 177.945 176.300 -0.038 0.000 1.136 50 R CA 2.862 58.910 56.100 -0.087 0.000 0.959 50 R CB -0.318 30.000 30.300 0.030 0.000 0.856 50 R HN 0.937 nan 8.270 nan 0.000 0.437 51 W N -1.282 120.060 121.300 0.069 0.000 2.611 51 W HA -0.056 4.604 4.660 -0.001 0.000 0.251 51 W C 0.640 177.231 176.519 0.120 0.000 1.265 51 W CA 0.101 57.494 57.345 0.080 0.000 1.295 51 W CB -0.721 28.778 29.460 0.065 0.000 1.129 51 W HN 0.023 nan 8.180 nan 0.000 0.630 52 M N 2.193 121.659 119.600 -0.225 0.000 2.686 52 M HA -0.092 4.388 4.480 -0.001 0.000 0.246 52 M C 1.925 178.335 176.300 0.183 0.000 1.096 52 M CA 1.047 56.327 55.300 -0.033 0.000 1.076 52 M CB -1.161 31.377 32.600 -0.104 0.000 1.504 52 M HN 0.318 nan 8.290 nan 0.000 0.524 53 E N -0.357 119.920 120.200 0.129 0.000 2.409 53 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 53 E C 1.225 177.931 176.600 0.177 0.000 1.024 53 E CA 0.713 57.200 56.400 0.145 0.000 0.861 53 E CB -0.272 29.479 29.700 0.084 0.000 0.788 53 E HN 0.575 nan 8.360 nan 0.000 0.521 54 Q N 0.449 120.361 119.800 0.186 0.000 2.472 54 Q HA 0.025 4.364 4.340 -0.001 0.000 0.208 54 Q C 0.016 176.102 176.000 0.142 0.000 0.958 54 Q CA 0.377 56.280 55.803 0.166 0.000 0.932 54 Q CB 0.314 29.164 28.738 0.187 0.000 1.007 54 Q HN 0.245 nan 8.270 nan 0.000 0.508 55 E N 0.405 120.681 120.200 0.126 0.000 2.313 55 E HA 0.290 4.639 4.350 -0.001 0.000 0.272 55 E C 0.067 176.764 176.600 0.162 0.000 1.038 55 E CA -0.149 56.260 56.400 0.015 0.000 0.863 55 E CB 1.176 30.584 29.700 -0.487 0.000 1.060 55 E HN 0.175 nan 8.360 nan 0.000 0.402 56 G N 1.692 110.583 108.800 0.152 0.000 2.580 56 G HA2 0.204 4.163 3.960 -0.001 0.000 0.278 56 G HA3 0.204 4.163 3.960 -0.001 0.000 0.278 56 G C -1.454 173.622 174.900 0.293 0.000 1.212 56 G CA -0.942 44.282 45.100 0.207 0.000 0.939 56 G HN 0.303 nan 8.290 nan 0.000 0.513 57 P HA -0.150 nan 4.420 nan 0.000 0.219 57 P C 1.187 178.651 177.300 0.273 0.000 1.146 57 P CA 1.248 64.554 63.100 0.343 0.000 0.808 57 P CB 0.288 32.118 31.700 0.217 0.000 0.779 58 E N -0.930 119.381 120.200 0.184 0.000 2.150 58 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 58 E C 2.081 178.724 176.600 0.072 0.000 0.985 58 E CA 0.537 57.010 56.400 0.121 0.000 0.814 58 E CB -0.503 29.259 29.700 0.103 0.000 0.752 58 E HN 0.160 nan 8.360 nan 0.000 0.466 59 Y N -0.356 119.885 120.300 -0.099 0.000 2.145 59 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 59 Y C 1.500 177.161 175.900 -0.399 0.000 1.145 59 Y CA 2.110 60.018 58.100 -0.319 0.000 1.148 59 Y CB -0.522 37.639 38.460 -0.498 0.000 0.981 59 Y HN 0.118 nan 8.280 nan 0.000 0.507 60 W N 0.364 121.795 121.300 0.219 0.000 2.388 60 W HA -0.093 4.567 4.660 -0.001 0.000 0.294 60 W C 2.427 178.961 176.519 0.024 0.000 1.212 60 W CA 1.107 58.528 57.345 0.127 0.000 1.271 60 W CB -0.428 29.142 29.460 0.184 0.000 1.126 60 W HN 0.090 nan 8.180 nan 0.000 0.535 61 E N 1.102 121.421 120.200 0.198 0.000 2.072 61 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 61 E C 2.118 178.720 176.600 0.004 0.000 0.985 61 E CA 1.503 57.971 56.400 0.113 0.000 0.801 61 E CB -0.264 29.493 29.700 0.095 0.000 0.750 61 E HN 0.160 nan 8.360 nan 0.000 0.452 62 R N 0.022 120.464 120.500 -0.098 0.000 2.075 62 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 62 R C 1.962 178.101 176.300 -0.269 0.000 1.126 62 R CA 1.514 57.504 56.100 -0.184 0.000 0.963 62 R CB -0.044 30.110 30.300 -0.242 0.000 0.858 62 R HN 0.100 nan 8.270 nan 0.000 0.435 63 E N -0.224 119.729 120.200 -0.412 0.000 2.106 63 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 63 E C 1.938 178.444 176.600 -0.157 0.000 0.984 63 E CA 1.582 57.665 56.400 -0.529 0.000 0.806 63 E CB -0.281 28.843 29.700 -0.960 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.458 64 T N 1.812 116.401 114.554 0.057 0.000 2.746 64 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 64 T C 1.937 176.645 174.700 0.013 0.000 1.039 64 T CA 1.230 63.437 62.100 0.178 0.000 1.142 64 T CB -0.129 68.887 68.868 0.247 0.000 0.866 64 T HN 0.227 nan 8.240 nan 0.000 0.444 65 Q N 0.513 120.300 119.800 -0.023 0.000 2.124 65 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 65 Q C 2.388 178.326 176.000 -0.103 0.000 0.977 65 Q CA 1.149 56.921 55.803 -0.052 0.000 0.850 65 Q CB -0.147 28.562 28.738 -0.049 0.000 0.901 65 Q HN 0.434 nan 8.270 nan 0.000 0.429 66 K N 0.530 120.847 120.400 -0.138 0.000 2.057 66 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 66 K C 2.049 178.555 176.600 -0.155 0.000 1.049 66 K CA 1.128 57.321 56.287 -0.158 0.000 0.931 66 K CB -0.110 32.260 32.500 -0.216 0.000 0.714 66 K HN 0.160 nan 8.250 nan 0.000 0.440 67 A N 1.507 124.210 122.820 -0.195 0.000 1.902 67 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 67 A C 1.876 179.198 177.584 -0.436 0.000 1.181 67 A CA 1.607 53.420 52.037 -0.373 0.000 0.623 67 A CB -0.329 18.091 19.000 -0.966 0.000 0.818 67 A HN 0.303 nan 8.150 nan 0.000 0.443 68 K N -0.762 119.439 120.400 -0.330 0.000 2.148 68 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 68 K C 2.073 178.580 176.600 -0.154 0.000 1.050 68 K CA 0.962 57.148 56.287 -0.168 0.000 0.942 68 K CB -0.339 32.135 32.500 -0.044 0.000 0.724 68 K HN 0.476 nan 8.250 nan 0.000 0.446 69 G N 1.620 110.331 108.800 -0.147 0.000 2.402 69 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 69 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 69 G C 1.301 176.108 174.900 -0.155 0.000 1.162 69 G CA 0.502 45.524 45.100 -0.131 0.000 0.777 69 G HN 0.189 nan 8.290 nan 0.000 0.539 70 N N 0.716 119.322 118.700 -0.156 0.000 2.120 70 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 70 N C 2.017 177.359 175.510 -0.279 0.000 1.024 70 N CA 1.279 54.276 53.050 -0.089 0.000 0.852 70 N CB -0.425 38.130 38.487 0.114 0.000 1.003 70 N HN 0.631 nan 8.380 nan 0.000 0.424 71 E N 0.638 120.447 120.200 -0.651 0.000 2.085 71 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 71 E C 1.419 177.841 176.600 -0.297 0.000 0.994 71 E CA 1.086 56.977 56.400 -0.847 0.000 0.801 71 E CB 0.173 29.588 29.700 -0.475 0.000 0.743 71 E HN 0.212 nan 8.360 nan 0.000 0.453 72 Q N 0.106 119.793 119.800 -0.188 0.000 2.123 72 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 72 Q C 2.250 178.184 176.000 -0.111 0.000 0.966 72 Q CA 1.281 57.018 55.803 -0.109 0.000 0.845 72 Q CB -0.430 28.253 28.738 -0.092 0.000 0.907 72 Q HN 0.211 nan 8.270 nan 0.000 0.439 73 S N -0.214 115.389 115.700 -0.161 0.000 2.368 73 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 73 S C 1.721 176.155 174.600 -0.277 0.000 1.030 73 S CA 0.809 58.864 58.200 -0.243 0.000 0.999 73 S CB -0.183 62.807 63.200 -0.350 0.000 0.844 73 S HN 0.312 nan 8.310 nan 0.000 0.459 74 F N 1.511 121.417 119.950 -0.074 0.000 2.325 74 F HA 0.201 4.727 4.527 -0.001 0.000 0.299 74 F C 2.532 178.335 175.800 0.004 0.000 1.090 74 F CA 0.935 58.940 58.000 0.008 0.000 1.392 74 F CB -0.229 38.828 39.000 0.094 0.000 1.053 74 F HN 0.159 nan 8.300 nan 0.000 0.521 75 R N 0.359 120.922 120.500 0.105 0.000 2.081 75 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 75 R C 1.987 178.298 176.300 0.019 0.000 1.131 75 R CA 1.471 57.611 56.100 0.067 0.000 0.960 75 R CB -0.436 29.879 30.300 0.026 0.000 0.856 75 R HN 0.161 nan 8.270 nan 0.000 0.436 76 V N 1.544 121.439 119.914 -0.031 0.000 2.358 76 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 76 V C 1.634 177.674 176.094 -0.090 0.000 1.047 76 V CA 1.942 64.202 62.300 -0.067 0.000 1.035 76 V CB -0.450 31.318 31.823 -0.091 0.000 0.658 76 V HN 0.362 nan 8.190 nan 0.000 0.452 77 D N 0.301 120.648 120.400 -0.087 0.000 2.123 77 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 77 D C 2.142 178.380 176.300 -0.103 0.000 0.992 77 D CA 1.235 55.169 54.000 -0.111 0.000 0.833 77 D CB -0.257 40.509 40.800 -0.057 0.000 0.954 77 D HN 0.342 nan 8.370 nan 0.000 0.455 78 L N 0.316 121.541 121.223 0.004 0.000 2.079 78 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 78 L C 2.667 179.514 176.870 -0.038 0.000 1.081 78 L CA 1.027 55.889 54.840 0.037 0.000 0.752 78 L CB -0.263 41.873 42.059 0.127 0.000 0.896 78 L HN -0.026 nan 8.230 nan 0.000 0.433 79 R N -0.456 120.008 120.500 -0.059 0.000 2.073 79 R HA -0.132 4.208 4.340 -0.001 0.000 0.229 79 R C 2.228 178.422 176.300 -0.177 0.000 1.120 79 R CA 1.842 57.891 56.100 -0.085 0.000 0.967 79 R CB -0.224 30.035 30.300 -0.068 0.000 0.862 79 R HN 0.254 nan 8.270 nan 0.000 0.436 80 T N 1.663 116.062 114.554 -0.257 0.000 2.684 80 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 80 T C 1.639 175.952 174.700 -0.645 0.000 1.036 80 T CA 1.152 62.974 62.100 -0.463 0.000 1.148 80 T CB -0.141 68.419 68.868 -0.513 0.000 0.863 80 T HN 0.081 nan 8.240 nan 0.000 0.436 81 L N 0.634 121.558 121.223 -0.499 0.000 2.201 81 L HA 0.090 4.430 4.340 -0.001 0.000 0.212 81 L C 2.234 179.013 176.870 -0.152 0.000 1.105 81 L CA 1.114 55.706 54.840 -0.412 0.000 0.775 81 L CB -0.845 40.810 42.059 -0.675 0.000 0.913 81 L HN 0.283 nan 8.230 nan 0.000 0.440 82 L N -1.346 119.789 121.223 -0.146 0.000 2.131 82 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 82 L C 2.443 179.296 176.870 -0.028 0.000 1.092 82 L CA 1.251 56.059 54.840 -0.054 0.000 0.759 82 L CB -1.089 40.940 42.059 -0.050 0.000 0.903 82 L HN 0.407 nan 8.230 nan 0.000 0.435 83 G N -1.150 107.580 108.800 -0.117 0.000 2.394 83 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.214 83 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.214 83 G C 1.298 176.195 174.900 -0.004 0.000 1.176 83 G CA 0.228 45.277 45.100 -0.085 0.000 0.786 83 G HN 0.170 nan 8.290 nan 0.000 0.533 84 Y N 0.031 120.240 120.300 -0.151 0.000 2.165 84 Y HA -0.050 4.500 4.550 -0.001 0.000 0.286 84 Y C 2.185 177.891 175.900 -0.323 0.000 1.155 84 Y CA 0.243 58.168 58.100 -0.292 0.000 1.164 84 Y CB -0.768 37.403 38.460 -0.482 0.000 0.978 84 Y HN 0.308 nan 8.280 nan 0.000 0.513 85 Y N -0.548 119.828 120.300 0.126 0.000 2.457 85 Y HA 0.134 4.684 4.550 -0.001 0.000 0.263 85 Y C 0.899 176.837 175.900 0.064 0.000 1.164 85 Y CA -0.219 57.940 58.100 0.098 0.000 1.274 85 Y CB -0.401 38.138 38.460 0.130 0.000 1.097 85 Y HN 0.069 nan 8.280 nan 0.000 0.523 86 N N 1.637 120.427 118.700 0.150 0.000 2.714 86 N HA -0.235 4.505 4.740 -0.001 0.000 0.253 86 N C -0.894 174.678 175.510 0.104 0.000 1.024 86 N CA 0.570 53.678 53.050 0.098 0.000 0.726 86 N CB -0.928 37.608 38.487 0.082 0.000 0.908 86 N HN 0.507 nan 8.380 nan 0.000 0.542 87 Q N -0.390 119.470 119.800 0.100 0.000 2.248 87 Q HA 0.540 4.879 4.340 -0.001 0.000 0.263 87 Q C 0.336 176.380 176.000 0.074 0.000 1.007 87 Q CA -0.615 55.242 55.803 0.090 0.000 0.877 87 Q CB 1.350 30.123 28.738 0.058 0.000 1.315 87 Q HN 0.485 nan 8.270 nan 0.000 0.454 88 S N 0.042 115.799 115.700 0.096 0.000 2.645 88 S HA 0.157 4.626 4.470 -0.001 0.000 0.266 88 S C 0.385 175.047 174.600 0.103 0.000 1.258 88 S CA -0.530 57.720 58.200 0.083 0.000 0.990 88 S CB 0.702 63.947 63.200 0.076 0.000 0.967 88 S HN 0.666 nan 8.310 nan 0.000 0.556 89 K N 0.546 120.992 120.400 0.077 0.000 2.404 89 K HA 0.213 4.533 4.320 -0.001 0.000 0.194 89 K C 1.435 178.085 176.600 0.084 0.000 1.023 89 K CA 0.419 56.755 56.287 0.082 0.000 1.094 89 K CB -0.242 32.289 32.500 0.051 0.000 0.841 89 K HN 0.680 nan 8.250 nan 0.000 0.523 90 G N 1.432 110.279 108.800 0.078 0.000 2.777 90 G HA2 0.057 4.016 3.960 -0.001 0.000 0.211 90 G HA3 0.057 4.016 3.960 -0.001 0.000 0.211 90 G C 0.486 175.412 174.900 0.043 0.000 1.149 90 G CA 0.029 45.161 45.100 0.053 0.000 0.785 90 G HN 0.337 nan 8.290 nan 0.000 0.536 91 G N -0.370 108.470 108.800 0.068 0.000 2.434 91 G HA2 0.436 4.396 3.960 -0.001 0.000 0.330 91 G HA3 0.436 4.396 3.960 -0.001 0.000 0.330 91 G C -0.522 174.308 174.900 -0.116 0.000 1.155 91 G CA -0.186 44.892 45.100 -0.038 0.000 0.917 91 G HN 0.151 nan 8.290 nan 0.000 0.493 92 S N -0.185 115.370 115.700 -0.243 0.000 2.537 92 S HA 0.506 4.976 4.470 -0.001 0.000 0.275 92 S C -0.465 173.829 174.600 -0.509 0.000 1.272 92 S CA -0.647 57.425 58.200 -0.215 0.000 1.050 92 S CB 0.165 63.289 63.200 -0.126 0.000 0.961 92 S HN 0.553 nan 8.310 nan 0.000 0.496 93 H N 1.702 120.771 119.070 -0.002 0.000 2.865 93 H HA 0.468 5.023 4.556 -0.001 0.000 0.372 93 H C -0.775 174.552 175.328 -0.002 0.000 1.173 93 H CA -0.602 55.413 56.048 -0.054 0.000 1.147 93 H CB 1.974 31.753 29.762 0.028 0.000 1.805 93 H HN 0.531 nan 8.280 nan 0.000 0.553 94 T N 2.448 117.032 114.554 0.050 0.000 2.861 94 T HA 0.496 4.845 4.350 -0.001 0.000 0.287 94 T C 0.264 175.070 174.700 0.176 0.000 1.003 94 T CA -0.589 61.562 62.100 0.085 0.000 0.977 94 T CB 1.241 70.116 68.868 0.010 0.000 0.996 94 T HN 0.292 nan 8.240 nan 0.000 0.448 95 I N 2.698 123.396 120.570 0.214 0.000 2.433 95 I HA 0.431 4.600 4.170 -0.001 0.000 0.292 95 I C -0.245 175.950 176.117 0.131 0.000 1.001 95 I CA -0.756 60.699 61.300 0.259 0.000 1.119 95 I CB 2.005 40.214 38.000 0.349 0.000 1.289 95 I HN 0.439 nan 8.210 nan 0.000 0.438 96 Q N 4.714 124.600 119.800 0.144 0.000 2.375 96 Q HA 0.746 5.085 4.340 -0.001 0.000 0.271 96 Q C -1.543 174.489 176.000 0.053 0.000 1.074 96 Q CA -0.773 55.072 55.803 0.070 0.000 0.808 96 Q CB 3.565 32.360 28.738 0.095 0.000 1.327 96 Q HN 0.387 nan 8.270 nan 0.000 0.441 97 V N 2.095 121.982 119.914 -0.045 0.000 2.841 97 V HA 0.562 4.681 4.120 -0.001 0.000 0.310 97 V C -1.302 174.729 176.094 -0.104 0.000 1.090 97 V CA -0.842 61.358 62.300 -0.166 0.000 0.930 97 V CB 2.014 33.650 31.823 -0.311 0.000 1.014 97 V HN 0.683 nan 8.190 nan 0.000 0.425 98 I N 3.019 123.522 120.570 -0.111 0.000 2.447 98 I HA 0.779 4.948 4.170 -0.001 0.000 0.287 98 I C -0.320 175.822 176.117 0.042 0.000 1.023 98 I CA 0.307 61.521 61.300 -0.144 0.000 1.083 98 I CB 1.932 39.802 38.000 -0.215 0.000 1.245 98 I HN 0.635 nan 8.210 nan 0.000 0.434 99 S N 4.698 120.467 115.700 0.115 0.000 2.526 99 S HA 1.008 5.477 4.470 -0.001 0.000 0.293 99 S C -0.306 174.471 174.600 0.295 0.000 1.092 99 S CA -0.502 57.867 58.200 0.281 0.000 0.980 99 S CB 1.760 65.142 63.200 0.304 0.000 1.048 99 S HN 1.074 nan 8.310 nan 0.000 0.483 100 G N 0.132 108.970 108.800 0.063 0.000 2.466 100 G HA2 0.557 4.517 3.960 -0.001 0.000 0.291 100 G HA3 0.557 4.517 3.960 -0.001 0.000 0.291 100 G C -1.130 173.443 174.900 -0.546 0.000 1.460 100 G CA -0.358 44.656 45.100 -0.142 0.000 0.791 100 G HN 1.230 nan 8.290 nan 0.000 0.505 101 c N -0.846 117.614 118.600 -0.235 0.000 2.802 101 c HA 0.941 5.511 4.570 -0.001 0.000 0.307 101 c C -0.642 173.420 174.090 -0.046 0.000 1.222 101 c CA -0.993 55.213 56.329 -0.204 0.000 1.580 101 c CB 1.454 43.875 42.510 -0.149 0.000 2.119 101 c HN 1.075 nan 8.230 nan 0.000 0.479 102 E N 1.135 121.331 120.200 -0.008 0.000 2.256 102 E HA 0.688 5.037 4.350 -0.001 0.000 0.268 102 E C -0.870 175.753 176.600 0.038 0.000 0.877 102 E CA -0.566 55.872 56.400 0.063 0.000 0.757 102 E CB 2.228 31.999 29.700 0.118 0.000 1.183 102 E HN 1.059 nan 8.360 nan 0.000 0.418 103 V N 0.925 120.870 119.914 0.052 0.000 2.919 103 V HA 0.904 5.024 4.120 -0.001 0.000 0.316 103 V C 0.441 176.556 176.094 0.034 0.000 1.077 103 V CA -0.268 62.053 62.300 0.036 0.000 0.977 103 V CB 1.382 33.227 31.823 0.037 0.000 1.039 103 V HN 0.693 nan 8.190 nan 0.000 0.441 104 G N 0.897 109.707 108.800 0.018 0.000 2.525 104 G HA2 0.402 4.362 3.960 -0.001 0.000 0.287 104 G HA3 0.402 4.362 3.960 -0.001 0.000 0.287 104 G C 0.992 175.909 174.900 0.028 0.000 1.350 104 G CA 0.068 45.171 45.100 0.005 0.000 1.039 104 G HN 1.532 nan 8.290 nan 0.000 0.513 105 S N -0.632 115.076 115.700 0.013 0.000 2.469 105 S HA -0.140 4.329 4.470 -0.001 0.000 0.238 105 S C 1.356 175.977 174.600 0.035 0.000 0.998 105 S CA 1.625 59.849 58.200 0.039 0.000 0.957 105 S CB -0.141 63.068 63.200 0.015 0.000 0.764 105 S HN 0.666 nan 8.310 nan 0.000 0.514 106 D N 0.200 120.609 120.400 0.016 0.000 2.339 106 D HA 0.263 4.902 4.640 -0.001 0.000 0.217 106 D C 1.370 177.669 176.300 -0.002 0.000 1.050 106 D CA 0.493 54.495 54.000 0.003 0.000 0.856 106 D CB -0.616 40.181 40.800 -0.005 0.000 0.922 106 D HN 0.517 nan 8.370 nan 0.000 0.518 107 G N 0.459 109.265 108.800 0.011 0.000 2.179 107 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 107 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 107 G C 0.200 175.092 174.900 -0.013 0.000 0.977 107 G CA -0.064 45.036 45.100 -0.001 0.000 0.641 107 G HN 0.448 nan 8.290 nan 0.000 0.533 108 R N -0.497 119.996 120.500 -0.011 0.000 2.457 108 R HA 0.569 4.908 4.340 -0.001 0.000 0.284 108 R C 0.344 176.635 176.300 -0.016 0.000 1.024 108 R CA -0.971 55.117 56.100 -0.020 0.000 1.025 108 R CB 1.304 31.593 30.300 -0.019 0.000 1.063 108 R HN 0.224 nan 8.270 nan 0.000 0.493 109 L N 2.844 124.051 121.223 -0.027 0.000 2.540 109 L HA -0.057 4.282 4.340 -0.001 0.000 0.276 109 L C 0.489 177.351 176.870 -0.013 0.000 1.212 109 L CA 0.878 55.702 54.840 -0.027 0.000 0.893 109 L CB 0.295 42.327 42.059 -0.046 0.000 1.138 109 L HN 0.672 nan 8.230 nan 0.000 0.491 110 L N 4.667 125.890 121.223 -0.000 0.000 2.445 110 L HA 0.307 4.646 4.340 -0.001 0.000 0.207 110 L C 0.556 177.441 176.870 0.026 0.000 1.053 110 L CA 0.030 54.877 54.840 0.013 0.000 0.841 110 L CB -0.082 41.990 42.059 0.021 0.000 1.074 110 L HN 0.779 nan 8.230 nan 0.000 0.479 111 R N -0.966 119.555 120.500 0.035 0.000 2.709 111 R HA 0.611 4.950 4.340 -0.001 0.000 0.270 111 R C -1.191 175.119 176.300 0.016 0.000 1.038 111 R CA -0.685 55.452 56.100 0.062 0.000 0.872 111 R CB 1.127 31.507 30.300 0.134 0.000 1.259 111 R HN -0.104 nan 8.270 nan 0.000 0.473 112 G N 0.640 109.452 108.800 0.019 0.000 2.660 112 G HA2 0.758 4.717 3.960 -0.001 0.000 0.294 112 G HA3 0.758 4.717 3.960 -0.001 0.000 0.294 112 G C -1.833 173.095 174.900 0.047 0.000 1.369 112 G CA -0.829 44.191 45.100 -0.133 0.000 0.912 112 G HN 0.676 nan 8.290 nan 0.000 0.479 113 Y N -2.096 118.353 120.300 0.250 0.000 2.677 113 Y HA 0.802 5.351 4.550 -0.001 0.000 0.334 113 Y C -0.927 175.170 175.900 0.330 0.000 1.196 113 Y CA -1.494 56.759 58.100 0.256 0.000 1.059 113 Y CB 1.696 40.250 38.460 0.156 0.000 1.315 113 Y HN 0.670 nan 8.280 nan 0.000 0.455 114 Q N 1.566 121.637 119.800 0.453 0.000 2.331 114 Q HA 0.428 4.767 4.340 -0.001 0.000 0.249 114 Q C -2.152 174.068 176.000 0.366 0.000 0.913 114 Q CA -0.478 55.491 55.803 0.276 0.000 0.874 114 Q CB 1.944 30.633 28.738 -0.082 0.000 1.384 114 Q HN 0.866 nan 8.270 nan 0.000 0.427 115 Q N 2.499 122.446 119.800 0.244 0.000 2.372 115 Q HA 0.485 4.824 4.340 -0.001 0.000 0.273 115 Q C -1.546 174.579 176.000 0.209 0.000 1.078 115 Q CA -0.759 55.237 55.803 0.322 0.000 0.806 115 Q CB 2.284 31.160 28.738 0.229 0.000 1.332 115 Q HN 0.494 nan 8.270 nan 0.000 0.435 116 Y N 0.059 120.538 120.300 0.299 0.000 2.468 116 Y HA 0.782 5.332 4.550 -0.001 0.000 0.342 116 Y C -0.177 175.904 175.900 0.301 0.000 1.021 116 Y CA -0.904 57.379 58.100 0.305 0.000 1.079 116 Y CB 2.134 40.818 38.460 0.373 0.000 1.226 116 Y HN 0.693 nan 8.280 nan 0.000 0.460 117 A N 1.762 124.826 122.820 0.407 0.000 2.475 117 A HA 0.706 5.026 4.320 -0.001 0.000 0.301 117 A C -2.470 175.313 177.584 0.332 0.000 1.059 117 A CA -0.711 51.530 52.037 0.340 0.000 0.710 117 A CB 1.357 20.491 19.000 0.223 0.000 1.288 117 A HN 0.625 nan 8.150 nan 0.000 0.408 118 Y N 1.218 121.604 120.300 0.145 0.000 2.361 118 Y HA 0.450 5.000 4.550 -0.001 0.000 0.337 118 Y C -0.269 175.658 175.900 0.045 0.000 0.965 118 Y CA -1.011 57.123 58.100 0.056 0.000 1.091 118 Y CB 1.206 39.657 38.460 -0.013 0.000 1.182 118 Y HN 0.882 nan 8.280 nan 0.000 0.450 119 D N 4.013 124.211 120.400 -0.337 0.000 2.708 119 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 119 D C 0.605 176.836 176.300 -0.115 0.000 1.146 119 D CA 2.084 55.899 54.000 -0.308 0.000 0.662 119 D CB -1.055 39.450 40.800 -0.491 0.000 1.059 119 D HN 1.284 nan 8.370 nan 0.000 0.428 123 Y N 2.131 122.541 120.300 0.184 0.000 2.808 123 Y HA 0.564 5.114 4.550 -0.001 0.000 0.244 123 Y C -0.274 175.677 175.900 0.086 0.000 1.033 123 Y CA 0.279 58.474 58.100 0.158 0.000 1.415 123 Y CB 0.781 39.364 38.460 0.204 0.000 1.420 123 Y HN 0.501 nan 8.280 nan 0.000 0.484 124 I N 0.604 121.302 120.570 0.214 0.000 2.827 124 I HA 0.672 4.841 4.170 -0.001 0.000 0.298 124 I C -1.811 174.545 176.117 0.398 0.000 1.235 124 I CA -0.986 60.370 61.300 0.094 0.000 1.021 124 I CB 2.123 39.990 38.000 -0.221 0.000 1.259 124 I HN 0.221 nan 8.210 nan 0.000 0.427 125 A N 5.572 128.658 122.820 0.443 0.000 2.572 125 A HA 0.664 4.983 4.320 -0.001 0.000 0.295 125 A C -1.899 176.035 177.584 0.582 0.000 1.072 125 A CA -0.536 51.827 52.037 0.543 0.000 0.691 125 A CB 1.656 20.856 19.000 0.333 0.000 1.291 125 A HN 0.634 nan 8.150 nan 0.000 0.404 126 L N 1.757 123.254 121.223 0.457 0.000 2.367 126 L HA 0.317 4.656 4.340 -0.001 0.000 0.275 126 L C 0.097 176.990 176.870 0.038 0.000 1.129 126 L CA -0.069 54.762 54.840 -0.015 0.000 0.839 126 L CB 0.194 42.146 42.059 -0.178 0.000 1.133 126 L HN 0.703 nan 8.230 nan 0.000 0.453 127 N N 3.095 121.769 118.700 -0.044 0.000 2.399 127 N HA 0.038 4.777 4.740 -0.001 0.000 0.250 127 N C 0.756 176.273 175.510 0.011 0.000 1.272 127 N CA -0.165 52.891 53.050 0.009 0.000 0.928 127 N CB 0.608 39.093 38.487 -0.003 0.000 1.158 127 N HN 0.639 nan 8.380 nan 0.000 0.463 128 E N 0.065 120.287 120.200 0.036 0.000 2.219 128 E HA -0.231 4.119 4.350 -0.001 0.000 0.198 128 E C 0.541 177.153 176.600 0.019 0.000 0.998 128 E CA 1.312 57.738 56.400 0.044 0.000 0.818 128 E CB -0.020 29.705 29.700 0.043 0.000 0.741 128 E HN 0.587 nan 8.360 nan 0.000 0.477 129 D N 0.388 120.786 120.400 -0.003 0.000 2.348 129 D HA -0.153 4.486 4.640 -0.001 0.000 0.216 129 D C 0.925 177.205 176.300 -0.034 0.000 0.970 129 D CA 0.360 54.350 54.000 -0.016 0.000 0.889 129 D CB -0.337 40.453 40.800 -0.018 0.000 0.912 129 D HN 0.214 nan 8.370 nan 0.000 0.524 130 L N -1.843 119.349 121.223 -0.052 0.000 4.232 130 L HA -0.317 4.023 4.340 -0.001 0.000 0.415 130 L C 1.041 177.842 176.870 -0.115 0.000 1.168 130 L CA 0.998 55.793 54.840 -0.074 0.000 0.966 130 L CB -1.761 40.279 42.059 -0.031 0.000 2.052 130 L HN 0.187 nan 8.230 nan 0.000 0.887 131 K N -0.871 119.452 120.400 -0.129 0.000 2.424 131 K HA 0.180 4.500 4.320 -0.001 0.000 0.198 131 K C 0.864 177.377 176.600 -0.144 0.000 1.190 131 K CA 1.070 57.293 56.287 -0.106 0.000 0.935 131 K CB 0.924 33.396 32.500 -0.047 0.000 1.087 131 K HN 0.500 nan 8.250 nan 0.000 0.524 132 T N -1.918 112.525 114.554 -0.184 0.000 2.901 132 T HA 0.536 4.885 4.350 -0.001 0.000 0.293 132 T C -1.249 173.314 174.700 -0.229 0.000 1.084 132 T CA -0.928 61.093 62.100 -0.131 0.000 1.008 132 T CB 1.225 70.101 68.868 0.014 0.000 1.170 132 T HN 0.073 nan 8.240 nan 0.000 0.509 133 W N 0.130 121.501 121.300 0.119 0.000 2.578 133 W HA 0.656 5.315 4.660 -0.001 0.000 0.353 133 W C 0.226 176.771 176.519 0.044 0.000 1.088 133 W CA -0.715 56.700 57.345 0.117 0.000 1.235 133 W CB 1.813 31.364 29.460 0.152 0.000 1.362 133 W HN 0.761 nan 8.180 nan 0.000 0.592 134 T N 1.257 115.981 114.554 0.283 0.000 2.812 134 T HA 0.713 5.063 4.350 -0.001 0.000 0.282 134 T C -0.828 173.908 174.700 0.059 0.000 0.990 134 T CA -0.492 61.684 62.100 0.128 0.000 0.960 134 T CB 0.360 69.287 68.868 0.098 0.000 0.948 134 T HN 0.542 nan 8.240 nan 0.000 0.438 135 A N 3.168 125.957 122.820 -0.051 0.000 2.305 135 A HA 0.768 5.087 4.320 -0.001 0.000 0.322 135 A C 1.246 178.746 177.584 -0.140 0.000 1.187 135 A CA -0.187 51.742 52.037 -0.181 0.000 0.825 135 A CB 0.756 19.572 19.000 -0.307 0.000 1.164 135 A HN 1.098 nan 8.150 nan 0.000 0.498 136 A N 1.853 124.583 122.820 -0.150 0.000 2.072 136 A HA 0.347 4.666 4.320 -0.001 0.000 0.216 136 A C 0.603 178.146 177.584 -0.068 0.000 1.156 136 A CA 1.606 53.604 52.037 -0.066 0.000 0.701 136 A CB -0.327 18.675 19.000 0.003 0.000 0.816 136 A HN 0.949 nan 8.150 nan 0.000 0.458 137 D N -4.221 116.095 120.400 -0.140 0.000 2.759 137 D HA 0.333 4.972 4.640 -0.001 0.000 0.321 137 D C 0.458 176.636 176.300 -0.203 0.000 1.267 137 D CA -0.679 53.260 54.000 -0.102 0.000 0.933 137 D CB -0.069 40.743 40.800 0.020 0.000 1.431 137 D HN -0.106 nan 8.370 nan 0.000 0.504 138 M N -0.101 119.394 119.600 -0.175 0.000 2.296 138 M HA 0.012 4.492 4.480 -0.001 0.000 0.265 138 M C 1.819 177.887 176.300 -0.387 0.000 1.064 138 M CA 1.602 56.757 55.300 -0.242 0.000 1.109 138 M CB -0.296 32.201 32.600 -0.172 0.000 1.396 138 M HN 0.615 nan 8.290 nan 0.000 0.430 139 A N 0.359 122.916 122.820 -0.439 0.000 1.872 139 A HA 0.015 4.335 4.320 -0.001 0.000 0.214 139 A C 2.318 179.487 177.584 -0.692 0.000 1.187 139 A CA 1.672 53.310 52.037 -0.664 0.000 0.614 139 A CB -0.807 17.759 19.000 -0.723 0.000 0.826 139 A HN 0.467 nan 8.150 nan 0.000 0.442 140 A N -0.778 121.598 122.820 -0.741 0.000 2.067 140 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 140 A C 2.023 179.169 177.584 -0.730 0.000 1.158 140 A CA 1.526 52.929 52.037 -1.057 0.000 0.661 140 A CB -0.469 17.784 19.000 -1.246 0.000 0.801 140 A HN 0.614 nan 8.150 nan 0.000 0.452 141 L N -0.255 120.614 121.223 -0.591 0.000 2.156 141 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 141 L C 2.066 178.526 176.870 -0.683 0.000 1.095 141 L CA 1.431 55.918 54.840 -0.589 0.000 0.770 141 L CB -0.386 41.396 42.059 -0.461 0.000 0.914 141 L HN 0.420 nan 8.230 nan 0.000 0.439 142 I N -1.077 119.135 120.570 -0.597 0.000 2.179 142 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 142 I C 2.175 178.016 176.117 -0.460 0.000 1.088 142 I CA 1.630 62.637 61.300 -0.488 0.000 1.357 142 I CB -0.709 36.876 38.000 -0.691 0.000 1.051 142 I HN 0.221 nan 8.210 nan 0.000 0.409 143 T N 0.528 114.723 114.554 -0.598 0.000 2.746 143 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 143 T C 1.920 176.082 174.700 -0.897 0.000 1.039 143 T CA 1.537 63.187 62.100 -0.750 0.000 1.142 143 T CB -0.202 68.146 68.868 -0.865 0.000 0.866 143 T HN 0.299 nan 8.240 nan 0.000 0.444 144 K N 0.071 120.037 120.400 -0.724 0.000 2.032 144 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 144 K C 2.230 178.728 176.600 -0.170 0.000 1.048 144 K CA 1.499 57.507 56.287 -0.465 0.000 0.927 144 K CB -0.144 32.134 32.500 -0.370 0.000 0.712 144 K HN 0.370 nan 8.250 nan 0.000 0.441 145 H N 0.727 119.693 119.070 -0.174 0.000 2.387 145 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 145 H C 1.947 177.255 175.328 -0.034 0.000 1.090 145 H CA 1.355 57.357 56.048 -0.077 0.000 1.332 145 H CB -0.007 29.697 29.762 -0.096 0.000 1.386 145 H HN 0.260 nan 8.280 nan 0.000 0.516 146 K N -0.340 120.079 120.400 0.033 0.000 2.026 146 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 146 K C 2.105 178.845 176.600 0.232 0.000 1.048 146 K CA 1.178 57.514 56.287 0.080 0.000 0.929 146 K CB -0.084 32.428 32.500 0.021 0.000 0.713 146 K HN 0.249 nan 8.250 nan 0.000 0.439 147 W N 1.973 123.232 121.300 -0.067 0.000 2.425 147 W HA -0.068 4.591 4.660 -0.001 0.000 0.277 147 W C 1.652 178.240 176.519 0.114 0.000 1.231 147 W CA 0.583 57.900 57.345 -0.048 0.000 1.248 147 W CB -0.562 28.707 29.460 -0.318 0.000 1.117 147 W HN 0.235 nan 8.180 nan 0.000 0.568 148 E N -0.397 120.009 120.200 0.344 0.000 2.107 148 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 148 E C 2.044 178.769 176.600 0.208 0.000 0.982 148 E CA 0.872 57.447 56.400 0.291 0.000 0.809 148 E CB -0.229 29.621 29.700 0.249 0.000 0.756 148 E HN 0.160 nan 8.360 nan 0.000 0.459 149 Q N -0.145 119.759 119.800 0.173 0.000 2.297 149 Q HA 0.005 4.345 4.340 -0.001 0.000 0.204 149 Q C 1.772 177.854 176.000 0.137 0.000 0.962 149 Q CA 0.982 56.860 55.803 0.125 0.000 0.879 149 Q CB 0.154 28.947 28.738 0.091 0.000 0.947 149 Q HN 0.218 nan 8.270 nan 0.000 0.462 150 A N -0.519 122.406 122.820 0.175 0.000 2.195 150 A HA 0.372 4.692 4.320 -0.001 0.000 0.210 150 A C 1.381 179.104 177.584 0.231 0.000 1.165 150 A CA 0.788 52.927 52.037 0.170 0.000 0.806 150 A CB 0.001 19.087 19.000 0.142 0.000 0.847 150 A HN 0.347 nan 8.150 nan 0.000 0.482 151 G N -1.194 107.750 108.800 0.240 0.000 2.198 151 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.257 151 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.257 151 G C 1.054 176.159 174.900 0.341 0.000 1.042 151 G CA 0.887 46.131 45.100 0.240 0.000 0.791 151 G HN 1.335 nan 8.290 nan 0.000 0.502 152 A N -0.173 122.847 122.820 0.334 0.000 1.908 152 A HA 0.255 4.574 4.320 -0.001 0.000 0.218 152 A C 2.844 180.695 177.584 0.445 0.000 1.181 152 A CA 2.674 54.882 52.037 0.284 0.000 0.627 152 A CB -0.772 18.153 19.000 -0.125 0.000 0.818 152 A HN 1.897 nan 8.150 nan 0.000 0.445 153 A N -0.361 122.763 122.820 0.507 0.000 1.933 153 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 153 A C 1.921 179.601 177.584 0.161 0.000 1.175 153 A CA 1.567 53.760 52.037 0.259 0.000 0.628 153 A CB -0.490 18.495 19.000 -0.024 0.000 0.814 153 A HN 0.650 nan 8.150 nan 0.000 0.444 154 E N -1.275 118.985 120.200 0.100 0.000 2.077 154 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 154 E C 1.793 178.369 176.600 -0.039 0.000 0.989 154 E CA 1.487 57.865 56.400 -0.036 0.000 0.800 154 E CB -0.316 29.285 29.700 -0.165 0.000 0.746 154 E HN 0.841 nan 8.360 nan 0.000 0.452 155 Y N -0.797 119.569 120.300 0.110 0.000 2.200 155 Y HA -0.248 4.302 4.550 -0.001 0.000 0.290 155 Y C 2.264 178.258 175.900 0.157 0.000 1.137 155 Y CA 1.301 59.463 58.100 0.104 0.000 1.163 155 Y CB -0.231 38.275 38.460 0.078 0.000 0.988 155 Y HN 0.126 nan 8.280 nan 0.000 0.518 156 Y N 0.847 121.286 120.300 0.232 0.000 2.263 156 Y HA -0.161 4.389 4.550 -0.001 0.000 0.292 156 Y C 2.621 178.629 175.900 0.180 0.000 1.130 156 Y CA 1.219 59.444 58.100 0.207 0.000 1.179 156 Y CB -0.331 38.252 38.460 0.206 0.000 0.998 156 Y HN -0.044 nan 8.280 nan 0.000 0.532 157 R N 0.023 120.567 120.500 0.073 0.000 2.096 157 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 157 R C 2.275 178.532 176.300 -0.071 0.000 1.127 157 R CA 1.215 57.287 56.100 -0.046 0.000 0.968 157 R CB -0.426 29.862 30.300 -0.020 0.000 0.861 157 R HN 0.381 nan 8.270 nan 0.000 0.440 158 A N 0.045 122.859 122.820 -0.010 0.000 1.933 158 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 158 A C 1.958 179.541 177.584 -0.000 0.000 1.175 158 A CA 1.258 53.293 52.037 -0.002 0.000 0.628 158 A CB -0.780 18.241 19.000 0.035 0.000 0.814 158 A HN 0.632 nan 8.150 nan 0.000 0.444 159 Y N 0.598 120.830 120.300 -0.113 0.000 2.163 159 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 159 Y C 1.891 177.676 175.900 -0.192 0.000 1.136 159 Y CA 1.771 59.790 58.100 -0.136 0.000 1.147 159 Y CB -0.389 37.969 38.460 -0.171 0.000 0.987 159 Y HN 0.204 nan 8.280 nan 0.000 0.509 160 L N 0.204 121.165 121.223 -0.437 0.000 1.989 160 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 160 L C 2.304 178.989 176.870 -0.308 0.000 1.071 160 L CA 2.110 56.673 54.840 -0.462 0.000 0.749 160 L CB -0.607 41.238 42.059 -0.357 0.000 0.890 160 L HN 0.287 nan 8.230 nan 0.000 0.431 161 E N -0.567 119.511 120.200 -0.203 0.000 2.358 161 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 161 E C 1.739 178.265 176.600 -0.122 0.000 1.010 161 E CA 0.640 56.958 56.400 -0.136 0.000 0.856 161 E CB 0.050 29.694 29.700 -0.094 0.000 0.795 161 E HN 0.577 nan 8.360 nan 0.000 0.504 162 G N 0.652 109.371 108.800 -0.135 0.000 2.495 162 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.219 162 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.219 162 G C 1.412 176.256 174.900 -0.094 0.000 1.875 162 G CA 0.411 45.458 45.100 -0.089 0.000 0.757 162 G HN 0.034 nan 8.290 nan 0.000 0.682 163 T N 0.631 115.146 114.554 -0.065 0.000 2.624 163 T HA -0.288 4.062 4.350 -0.001 0.000 0.268 163 T C 2.291 176.974 174.700 -0.028 0.000 1.041 163 T CA 1.729 63.857 62.100 0.046 0.000 1.159 163 T CB -0.821 68.110 68.868 0.105 0.000 0.863 163 T HN 0.348 nan 8.240 nan 0.000 0.434 164 c N 0.921 119.234 118.600 -0.478 0.000 2.413 164 c HA -0.067 4.502 4.570 -0.001 0.000 0.277 164 c C 2.849 176.879 174.090 -0.101 0.000 1.228 164 c CA 0.788 56.881 56.329 -0.394 0.000 1.731 164 c CB -1.254 40.821 42.510 -0.724 0.000 2.042 164 c HN 0.419 nan 8.230 nan 0.000 0.468 165 V N 0.430 120.262 119.914 -0.136 0.000 2.358 165 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 165 V C 2.354 178.405 176.094 -0.073 0.000 1.047 165 V CA 2.377 64.629 62.300 -0.080 0.000 1.035 165 V CB -0.760 31.007 31.823 -0.093 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 E N -1.209 118.937 120.200 -0.090 0.000 2.077 166 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 166 E C 2.009 178.446 176.600 -0.271 0.000 0.989 166 E CA 1.759 58.053 56.400 -0.176 0.000 0.800 166 E CB -0.192 29.389 29.700 -0.199 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.321 121.495 121.300 -0.210 0.000 2.476 167 W HA -0.032 4.627 4.660 -0.001 0.000 0.281 167 W C 2.053 178.226 176.519 -0.576 0.000 1.230 167 W CA 0.058 57.160 57.345 -0.407 0.000 1.287 167 W CB -0.318 28.980 29.460 -0.270 0.000 1.108 167 W HN 0.120 nan 8.180 nan 0.000 0.567 168 L N 1.225 122.438 121.223 -0.017 0.000 2.042 168 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 168 L C 2.223 179.056 176.870 -0.063 0.000 1.076 168 L CA 1.906 56.780 54.840 0.058 0.000 0.749 168 L CB -0.819 41.303 42.059 0.105 0.000 0.893 168 L HN -0.066 nan 8.230 nan 0.000 0.432 169 R N -0.819 119.611 120.500 -0.116 0.000 2.081 169 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 169 R C 2.467 178.658 176.300 -0.182 0.000 1.131 169 R CA 1.639 57.656 56.100 -0.137 0.000 0.960 169 R CB -0.477 29.740 30.300 -0.138 0.000 0.856 169 R HN 0.397 nan 8.270 nan 0.000 0.436 170 R N 0.104 120.440 120.500 -0.272 0.000 2.081 170 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 170 R C 1.708 177.935 176.300 -0.121 0.000 1.131 170 R CA 1.551 57.489 56.100 -0.270 0.000 0.960 170 R CB -0.186 29.841 30.300 -0.455 0.000 0.856 170 R HN 0.202 nan 8.270 nan 0.000 0.436 171 Y N 0.876 121.176 120.300 -0.001 0.000 2.224 171 Y HA -0.140 4.409 4.550 -0.001 0.000 0.289 171 Y C 2.139 177.791 175.900 -0.414 0.000 1.146 171 Y CA 0.856 58.904 58.100 -0.086 0.000 1.182 171 Y CB -0.574 37.876 38.460 -0.017 0.000 0.983 171 Y HN 0.044 nan 8.280 nan 0.000 0.524 172 L N -0.063 121.048 121.223 -0.187 0.000 2.141 172 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 172 L C 2.521 179.232 176.870 -0.265 0.000 1.094 172 L CA 1.532 56.186 54.840 -0.309 0.000 0.763 172 L CB -0.433 41.446 42.059 -0.300 0.000 0.908 172 L HN 0.155 nan 8.230 nan 0.000 0.437 173 K N 0.611 120.900 120.400 -0.184 0.000 2.007 173 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 173 K C 1.763 178.291 176.600 -0.119 0.000 1.047 173 K CA 1.523 57.728 56.287 -0.136 0.000 0.937 173 K CB -0.057 32.378 32.500 -0.108 0.000 0.718 173 K HN 0.358 nan 8.250 nan 0.000 0.438 174 N N -0.558 118.094 118.700 -0.080 0.000 2.120 174 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 174 N C 1.279 176.745 175.510 -0.073 0.000 1.024 174 N CA 1.007 54.062 53.050 0.008 0.000 0.852 174 N CB -0.071 38.527 38.487 0.186 0.000 1.003 174 N HN 0.267 nan 8.380 nan 0.000 0.424 175 G N 1.022 109.570 108.800 -0.419 0.000 3.609 175 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.280 175 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.280 175 G C 0.946 175.513 174.900 -0.554 0.000 1.155 175 G CA -0.402 44.215 45.100 -0.804 0.000 0.876 175 G HN 0.322 nan 8.290 nan 0.000 0.535 176 N N 1.661 120.179 118.700 -0.304 0.000 2.094 176 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 176 N C 2.143 177.569 175.510 -0.139 0.000 1.023 176 N CA 1.561 54.488 53.050 -0.204 0.000 0.857 176 N CB -0.588 37.822 38.487 -0.127 0.000 1.013 176 N HN 0.200 nan 8.380 nan 0.000 0.426 177 A N -0.029 122.731 122.820 -0.101 0.000 2.019 177 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 177 A C 2.240 179.792 177.584 -0.053 0.000 1.164 177 A CA 1.984 53.993 52.037 -0.047 0.000 0.644 177 A CB -0.764 18.230 19.000 -0.010 0.000 0.805 177 A HN 0.512 nan 8.150 nan 0.000 0.449 178 T N -0.561 113.931 114.554 -0.104 0.000 2.988 178 T HA 0.156 4.506 4.350 -0.001 0.000 0.240 178 T C 1.756 176.369 174.700 -0.144 0.000 1.014 178 T CA 0.896 62.934 62.100 -0.102 0.000 1.155 178 T CB -0.240 68.636 68.868 0.012 0.000 0.872 178 T HN 0.304 nan 8.240 nan 0.000 0.440 179 L N 0.782 121.898 121.223 -0.179 0.000 2.156 179 L HA 0.178 4.518 4.340 -0.001 0.000 0.208 179 L C 1.675 178.598 176.870 0.089 0.000 1.095 179 L CA 0.959 55.770 54.840 -0.049 0.000 0.770 179 L CB -0.327 41.587 42.059 -0.241 0.000 0.914 179 L HN 0.196 nan 8.230 nan 0.000 0.439 180 L N 0.087 121.315 121.223 0.008 0.000 2.700 180 L HA 0.156 4.495 4.340 -0.001 0.000 0.234 180 L C 1.085 178.026 176.870 0.118 0.000 1.156 180 L CA -0.273 54.611 54.840 0.073 0.000 0.946 180 L CB -0.302 41.753 42.059 -0.006 0.000 1.216 180 L HN 0.284 nan 8.230 nan 0.000 0.493 181 R N -0.494 120.089 120.500 0.137 0.000 2.583 181 R HA 0.464 4.803 4.340 -0.001 0.000 0.268 181 R C -0.771 175.692 176.300 0.272 0.000 1.101 181 R CA -0.275 55.913 56.100 0.145 0.000 1.180 181 R CB 0.759 31.103 30.300 0.072 0.000 1.128 181 R HN -0.199 nan 8.270 nan 0.000 0.568 182 T N 1.253 115.948 114.554 0.235 0.000 2.949 182 T HA 0.224 4.573 4.350 -0.001 0.000 0.300 182 T C -1.610 173.251 174.700 0.268 0.000 0.988 182 T CA -0.761 61.515 62.100 0.293 0.000 0.993 182 T CB 1.316 70.311 68.868 0.213 0.000 0.984 182 T HN 0.507 nan 8.240 nan 0.000 0.442 183 D N 2.233 122.839 120.400 0.343 0.000 2.349 183 D HA 0.377 5.016 4.640 -0.001 0.000 0.232 183 D C -0.105 176.335 176.300 0.233 0.000 1.071 183 D CA -0.297 53.855 54.000 0.253 0.000 0.832 183 D CB 1.572 42.522 40.800 0.250 0.000 1.086 183 D HN 0.314 nan 8.370 nan 0.000 0.504 184 S N 2.850 118.641 115.700 0.153 0.000 2.564 184 S HA 0.297 4.767 4.470 -0.001 0.000 0.278 184 S C -2.189 172.439 174.600 0.046 0.000 1.333 184 S CA -0.888 57.363 58.200 0.086 0.000 1.048 184 S CB 0.705 63.949 63.200 0.075 0.000 0.900 184 S HN 0.266 nan 8.310 nan 0.000 0.505 185 P HA 0.268 nan 4.420 nan 0.000 0.275 185 P C -0.752 176.553 177.300 0.009 0.000 1.228 185 P CA -0.337 62.777 63.100 0.023 0.000 0.786 185 P CB 0.474 32.061 31.700 -0.189 0.000 0.927 186 K N 1.589 122.010 120.400 0.035 0.000 2.323 186 K HA 0.744 5.064 4.320 -0.001 0.000 0.259 186 K C -0.771 175.735 176.600 -0.156 0.000 0.947 186 K CA -0.677 55.571 56.287 -0.066 0.000 0.819 186 K CB 2.173 34.658 32.500 -0.024 0.000 1.109 186 K HN 0.441 nan 8.250 nan 0.000 0.429 187 A N 2.971 125.616 122.820 -0.291 0.000 2.354 187 A HA 0.743 5.062 4.320 -0.001 0.000 0.321 187 A C -1.055 176.209 177.584 -0.534 0.000 1.125 187 A CA -0.617 51.259 52.037 -0.268 0.000 0.799 187 A CB 0.937 19.870 19.000 -0.112 0.000 1.293 187 A HN 0.744 nan 8.150 nan 0.000 0.452 188 H N -0.908 118.273 119.070 0.184 0.000 3.037 188 H HA 0.496 5.051 4.556 -0.001 0.000 0.355 188 H C -1.669 173.846 175.328 0.312 0.000 1.263 188 H CA -0.531 55.635 56.048 0.196 0.000 1.129 188 H CB 1.629 31.483 29.762 0.154 0.000 1.861 188 H HN 0.438 nan 8.280 nan 0.000 0.546 189 V N 1.980 122.175 119.914 0.468 0.000 2.495 189 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 189 V C 0.327 176.744 176.094 0.538 0.000 1.031 189 V CA -0.702 61.905 62.300 0.512 0.000 0.871 189 V CB 1.774 33.917 31.823 0.533 0.000 0.988 189 V HN 0.953 nan 8.190 nan 0.000 0.432 190 T N 0.535 115.324 114.554 0.392 0.000 2.945 190 T HA 0.579 4.929 4.350 -0.001 0.000 0.286 190 T C -0.693 173.827 174.700 -0.299 0.000 1.025 190 T CA -0.617 61.560 62.100 0.128 0.000 1.039 190 T CB 1.864 70.835 68.868 0.172 0.000 1.068 190 T HN 0.730 nan 8.240 nan 0.000 0.497 191 H N 0.986 119.505 119.070 -0.919 0.000 2.589 191 H HA 0.384 4.939 4.556 -0.001 0.000 0.351 191 H C -1.319 173.393 175.328 -1.026 0.000 1.074 191 H CA -0.551 54.814 56.048 -1.138 0.000 1.203 191 H CB 1.262 29.800 29.762 -2.039 0.000 1.558 191 H HN 0.753 nan 8.280 nan 0.000 0.522 192 H N 2.457 121.240 119.070 -0.478 0.000 2.759 192 H HA 0.162 4.718 4.556 -0.001 0.000 0.354 192 H C 0.038 175.185 175.328 -0.302 0.000 1.074 192 H CA -0.547 55.352 56.048 -0.249 0.000 1.226 192 H CB 2.026 31.668 29.762 -0.201 0.000 1.648 192 H HN 0.677 nan 8.280 nan 0.000 0.529 193 S N 3.707 119.400 115.700 -0.012 0.000 2.614 193 S HA 0.658 5.127 4.470 -0.001 0.000 0.265 193 S C 0.417 174.986 174.600 -0.053 0.000 1.303 193 S CA -0.703 57.474 58.200 -0.039 0.000 1.000 193 S CB 1.509 64.724 63.200 0.025 0.000 0.935 193 S HN 0.817 nan 8.310 nan 0.000 0.551 194 R N -0.860 119.604 120.500 -0.061 0.000 2.747 194 R HA 0.606 4.945 4.340 -0.001 0.000 0.272 194 R C -3.507 172.767 176.300 -0.043 0.000 1.032 194 R CA -2.025 54.040 56.100 -0.058 0.000 0.896 194 R CB -0.541 29.710 30.300 -0.083 0.000 1.253 194 R HN 0.374 nan 8.270 nan 0.000 0.461 195 P HA 0.175 nan 4.420 nan 0.000 0.276 195 P C -1.096 176.186 177.300 -0.030 0.000 1.230 195 P CA 0.032 63.115 63.100 -0.028 0.000 0.776 195 P CB 0.442 32.127 31.700 -0.025 0.000 0.888 196 E N 1.470 121.657 120.200 -0.022 0.000 2.414 196 E HA -0.150 4.199 4.350 -0.001 0.000 0.284 196 E C -0.644 175.943 176.600 -0.021 0.000 1.039 196 E CA -0.069 56.320 56.400 -0.019 0.000 0.825 196 E CB -2.059 27.628 29.700 -0.022 0.000 1.340 196 E HN 0.584 nan 8.360 nan 0.000 0.400 197 D N -0.437 119.953 120.400 -0.017 0.000 2.737 197 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 197 D C 0.047 176.329 176.300 -0.030 0.000 1.155 197 D CA 1.705 55.697 54.000 -0.013 0.000 0.667 197 D CB -0.410 40.390 40.800 -0.000 0.000 1.060 197 D HN 0.445 nan 8.370 nan 0.000 0.427 198 K N -0.827 119.540 120.400 -0.055 0.000 2.306 198 K HA 0.771 5.090 4.320 -0.001 0.000 0.236 198 K C -0.137 176.377 176.600 -0.143 0.000 1.013 198 K CA -0.901 55.329 56.287 -0.095 0.000 0.857 198 K CB 2.664 35.105 32.500 -0.098 0.000 1.214 198 K HN -0.159 nan 8.250 nan 0.000 0.449 199 V N 0.459 120.236 119.914 -0.228 0.000 3.087 199 V HA 0.297 4.417 4.120 -0.001 0.000 0.306 199 V C -0.940 174.906 176.094 -0.412 0.000 1.187 199 V CA -0.888 61.196 62.300 -0.360 0.000 0.999 199 V CB 2.422 33.942 31.823 -0.505 0.000 1.049 199 V HN 0.783 nan 8.190 nan 0.000 0.431 200 T N 4.754 119.052 114.554 -0.427 0.000 2.767 200 T HA 0.651 5.000 4.350 -0.001 0.000 0.284 200 T C -0.526 173.902 174.700 -0.453 0.000 0.973 200 T CA -0.208 61.675 62.100 -0.361 0.000 0.996 200 T CB 0.563 69.310 68.868 -0.202 0.000 0.927 200 T HN 0.355 nan 8.240 nan 0.000 0.456 201 L N 3.820 124.758 121.223 -0.475 0.000 2.305 201 L HA 0.597 4.936 4.340 -0.001 0.000 0.284 201 L C 0.293 177.074 176.870 -0.147 0.000 1.013 201 L CA -0.783 53.816 54.840 -0.401 0.000 0.819 201 L CB 1.525 43.205 42.059 -0.632 0.000 1.227 201 L HN 0.395 nan 8.230 nan 0.000 0.417 202 R N 2.863 123.408 120.500 0.075 0.000 2.393 202 R HA 0.426 4.765 4.340 -0.001 0.000 0.315 202 R C -1.290 175.206 176.300 0.326 0.000 0.952 202 R CA -0.422 55.765 56.100 0.145 0.000 0.842 202 R CB 1.636 31.845 30.300 -0.152 0.000 1.163 202 R HN 0.690 nan 8.270 nan 0.000 0.450 203 c N 6.469 125.313 118.600 0.406 0.000 2.285 203 c HA 0.540 5.110 4.570 -0.001 0.000 0.335 203 c C -0.957 173.230 174.090 0.161 0.000 1.267 203 c CA -0.576 55.906 56.329 0.254 0.000 1.762 203 c CB -0.527 41.952 42.510 -0.052 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.148 125.582 121.300 0.224 0.000 2.551 204 W HA 0.625 5.284 4.660 -0.001 0.000 0.330 204 W C -0.080 176.539 176.519 0.167 0.000 1.063 204 W CA -0.424 57.071 57.345 0.251 0.000 1.222 204 W CB 1.485 31.097 29.460 0.254 0.000 1.349 204 W HN 0.891 nan 8.180 nan 0.000 0.536 205 A N 4.431 127.537 122.820 0.477 0.000 2.335 205 A HA 0.868 5.187 4.320 -0.001 0.000 0.304 205 A C -1.319 176.594 177.584 0.548 0.000 1.118 205 A CA -0.594 51.657 52.037 0.357 0.000 0.757 205 A CB 0.556 19.668 19.000 0.186 0.000 1.188 205 A HN 0.675 nan 8.150 nan 0.000 0.460 206 L N 1.216 122.682 121.223 0.405 0.000 2.323 206 L HA 0.760 5.099 4.340 -0.001 0.000 0.265 206 L C 1.199 178.209 176.870 0.234 0.000 1.012 206 L CA -0.538 54.484 54.840 0.304 0.000 0.820 206 L CB 1.803 43.986 42.059 0.207 0.000 1.334 206 L HN 1.175 nan 8.230 nan 0.000 0.427 207 G N 1.515 110.355 108.800 0.066 0.000 2.341 207 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.292 207 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.292 207 G C -0.370 174.588 174.900 0.096 0.000 1.021 207 G CA 0.753 45.873 45.100 0.033 0.000 0.905 207 G HN 0.557 nan 8.290 nan 0.000 0.508 208 F N -1.946 118.076 119.950 0.120 0.000 2.497 208 F HA 0.895 5.422 4.527 -0.001 0.000 0.331 208 F C -0.307 175.709 175.800 0.360 0.000 1.060 208 F CA -2.944 55.110 58.000 0.090 0.000 0.989 208 F CB 1.381 40.232 39.000 -0.249 0.000 1.245 208 F HN 0.166 nan 8.300 nan 0.000 0.486 209 Y N 1.255 121.855 120.300 0.499 0.000 2.424 209 Y HA 0.473 5.022 4.550 -0.001 0.000 0.323 209 Y C -3.032 173.170 175.900 0.503 0.000 1.174 209 Y CA -2.268 56.135 58.100 0.504 0.000 1.060 209 Y CB 2.192 40.858 38.460 0.344 0.000 1.314 209 Y HN 0.441 nan 8.280 nan 0.000 0.439 210 P HA 0.217 nan 4.420 nan 0.000 0.275 210 P C -0.187 177.056 177.300 -0.094 0.000 1.270 210 P CA 0.789 63.513 63.100 -0.627 0.000 0.791 210 P CB 0.759 32.192 31.700 -0.444 0.000 1.089 211 A N -0.456 122.094 122.820 -0.449 0.000 1.968 211 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 211 A C 0.877 178.431 177.584 -0.050 0.000 1.169 211 A CA 1.050 52.804 52.037 -0.472 0.000 0.638 211 A CB -1.298 16.998 19.000 -1.174 0.000 0.812 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 D N -0.483 119.845 120.400 -0.120 0.000 2.450 212 D HA 0.370 5.010 4.640 -0.001 0.000 0.247 212 D C -0.405 175.866 176.300 -0.049 0.000 1.162 212 D CA 0.698 54.641 54.000 -0.096 0.000 0.879 212 D CB 0.169 40.883 40.800 -0.144 0.000 1.163 212 D HN 0.307 nan 8.370 nan 0.000 0.472 213 I N 1.715 122.257 120.570 -0.047 0.000 2.984 213 I HA 0.325 4.494 4.170 -0.001 0.000 0.303 213 I C -1.381 174.711 176.117 -0.041 0.000 1.381 213 I CA -0.416 60.844 61.300 -0.067 0.000 0.988 213 I CB 2.241 40.056 38.000 -0.308 0.000 1.307 213 I HN 0.268 nan 8.210 nan 0.000 0.460 214 T N 5.954 120.515 114.554 0.012 0.000 2.879 214 T HA 0.590 4.939 4.350 -0.001 0.000 0.290 214 T C -1.009 173.768 174.700 0.128 0.000 0.993 214 T CA -0.413 61.724 62.100 0.061 0.000 0.975 214 T CB 1.340 70.234 68.868 0.044 0.000 0.981 214 T HN 0.276 nan 8.240 nan 0.000 0.439 215 L N 3.695 124.961 121.223 0.071 0.000 2.356 215 L HA 0.751 5.091 4.340 -0.001 0.000 0.277 215 L C 0.283 177.194 176.870 0.068 0.000 0.996 215 L CA -0.778 54.086 54.840 0.039 0.000 0.822 215 L CB 2.084 44.138 42.059 -0.008 0.000 1.256 215 L HN 0.793 nan 8.230 nan 0.000 0.413 216 T N -1.993 112.604 114.554 0.071 0.000 2.883 216 T HA 0.600 4.949 4.350 -0.001 0.000 0.296 216 T C -1.436 173.300 174.700 0.060 0.000 1.117 216 T CA -0.705 61.474 62.100 0.131 0.000 1.006 216 T CB 1.711 70.702 68.868 0.206 0.000 1.191 216 T HN 0.411 nan 8.240 nan 0.000 0.508 217 W N 0.733 122.156 121.300 0.205 0.000 2.632 217 W HA 0.614 5.274 4.660 -0.001 0.000 0.328 217 W C -0.051 176.615 176.519 0.245 0.000 1.044 217 W CA -0.563 56.922 57.345 0.233 0.000 1.225 217 W CB 2.181 31.758 29.460 0.196 0.000 1.396 217 W HN 0.694 nan 8.180 nan 0.000 0.499 218 Q N 2.465 122.604 119.800 0.566 0.000 2.387 218 Q HA 0.684 5.023 4.340 -0.001 0.000 0.273 218 Q C -1.677 174.486 176.000 0.273 0.000 1.089 218 Q CA -1.448 54.571 55.803 0.360 0.000 0.824 218 Q CB 3.012 31.926 28.738 0.293 0.000 1.367 218 Q HN 0.356 nan 8.270 nan 0.000 0.443 219 L N 2.677 123.965 121.223 0.109 0.000 2.446 219 L HA 0.414 4.754 4.340 -0.001 0.000 0.268 219 L C -1.100 175.742 176.870 -0.046 0.000 0.975 219 L CA -0.037 54.749 54.840 -0.091 0.000 0.848 219 L CB 1.215 43.169 42.059 -0.175 0.000 1.225 219 L HN 0.642 nan 8.230 nan 0.000 0.410 220 N N 4.187 122.860 118.700 -0.044 0.000 2.740 220 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 220 N C 0.970 176.482 175.510 0.003 0.000 1.062 220 N CA 1.371 54.404 53.050 -0.027 0.000 0.704 220 N CB -1.173 37.276 38.487 -0.063 0.000 0.968 220 N HN 1.315 nan 8.380 nan 0.000 0.547 221 G N -1.455 107.364 108.800 0.032 0.000 2.179 221 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 221 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 221 G C -0.281 174.627 174.900 0.013 0.000 0.977 221 G CA 0.670 45.783 45.100 0.022 0.000 0.641 221 G HN 0.446 nan 8.290 nan 0.000 0.533 222 E N 0.804 121.020 120.200 0.028 0.000 2.183 222 E HA 0.439 4.788 4.350 -0.001 0.000 0.271 222 E C 0.094 176.736 176.600 0.070 0.000 0.919 222 E CA -0.583 55.836 56.400 0.032 0.000 0.781 222 E CB 1.335 31.050 29.700 0.025 0.000 1.140 222 E HN 0.567 nan 8.360 nan 0.000 0.402 223 E N 1.818 122.057 120.200 0.065 0.000 2.354 223 E HA 0.163 4.512 4.350 -0.001 0.000 0.269 223 E C 0.179 176.852 176.600 0.120 0.000 1.036 223 E CA -0.099 56.365 56.400 0.106 0.000 0.876 223 E CB 0.813 30.555 29.700 0.071 0.000 1.009 223 E HN 0.290 nan 8.360 nan 0.000 0.416 224 L N 4.187 125.517 121.223 0.177 0.000 3.034 224 L HA 0.231 4.570 4.340 -0.001 0.000 0.245 224 L C 1.555 178.509 176.870 0.139 0.000 1.295 224 L CA -0.149 54.787 54.840 0.159 0.000 1.068 224 L CB -0.100 42.083 42.059 0.207 0.000 1.426 224 L HN 0.687 nan 8.230 nan 0.000 0.531 225 I N -0.039 120.600 120.570 0.115 0.000 2.479 225 I HA -0.375 3.795 4.170 -0.001 0.000 0.258 225 I C 2.150 178.306 176.117 0.066 0.000 1.165 225 I CA 1.615 62.969 61.300 0.090 0.000 1.422 225 I CB 0.299 38.333 38.000 0.056 0.000 1.087 225 I HN 0.617 nan 8.210 nan 0.000 0.441 226 Q N 0.537 120.372 119.800 0.058 0.000 1.916 226 Q HA -0.207 4.133 4.340 -0.001 0.000 0.203 226 Q C 1.104 177.126 176.000 0.036 0.000 0.983 226 Q CA 2.046 57.873 55.803 0.039 0.000 0.846 226 Q CB -0.253 28.505 28.738 0.034 0.000 0.909 226 Q HN 0.527 nan 8.270 nan 0.000 0.427 227 D N -0.015 120.407 120.400 0.038 0.000 2.332 227 D HA 0.031 4.670 4.640 -0.001 0.000 0.244 227 D C 0.031 176.342 176.300 0.018 0.000 1.136 227 D CA 0.337 54.349 54.000 0.020 0.000 0.884 227 D CB -0.060 40.747 40.800 0.011 0.000 0.906 227 D HN 0.146 nan 8.370 nan 0.000 0.520 228 M N 1.059 120.689 119.600 0.050 0.000 2.277 228 M HA 0.194 4.674 4.480 -0.001 0.000 0.350 228 M C -0.347 175.993 176.300 0.066 0.000 1.180 228 M CA -0.398 54.949 55.300 0.078 0.000 1.103 228 M CB 1.523 34.217 32.600 0.155 0.000 1.577 228 M HN -0.148 nan 8.290 nan 0.000 0.459 229 E N 4.096 124.351 120.200 0.091 0.000 2.221 229 E HA 0.687 5.037 4.350 -0.001 0.000 0.268 229 E C -1.821 174.794 176.600 0.026 0.000 0.933 229 E CA -0.842 55.600 56.400 0.070 0.000 0.809 229 E CB 1.554 31.332 29.700 0.129 0.000 1.190 229 E HN 0.606 nan 8.360 nan 0.000 0.406 230 L N 0.240 121.337 121.223 -0.209 0.000 2.892 230 L HA 0.621 4.960 4.340 -0.001 0.000 0.269 230 L C -1.272 175.161 176.870 -0.729 0.000 1.058 230 L CA -1.079 53.429 54.840 -0.554 0.000 0.923 230 L CB 0.480 42.382 42.059 -0.262 0.000 1.518 230 L HN 0.272 nan 8.230 nan 0.000 0.402 231 V N -2.993 116.373 119.914 -0.914 0.000 2.864 231 V HA 0.715 4.834 4.120 -0.001 0.000 0.314 231 V C -0.106 175.788 176.094 -0.334 0.000 1.073 231 V CA -0.638 61.291 62.300 -0.617 0.000 0.956 231 V CB 1.549 32.933 31.823 -0.731 0.000 1.023 231 V HN 0.878 nan 8.190 nan 0.000 0.435 232 E N 1.163 121.251 120.200 -0.186 0.000 2.398 232 E HA 0.222 4.571 4.350 -0.001 0.000 0.263 232 E C -0.044 176.533 176.600 -0.038 0.000 1.046 232 E CA -0.137 56.208 56.400 -0.092 0.000 0.908 232 E CB 0.569 30.237 29.700 -0.054 0.000 0.963 232 E HN 0.816 nan 8.360 nan 0.000 0.431 233 T N 3.431 117.997 114.554 0.019 0.000 2.934 233 T HA 0.043 4.393 4.350 -0.001 0.000 0.306 233 T C 0.237 175.034 174.700 0.162 0.000 1.042 233 T CA 0.354 62.528 62.100 0.125 0.000 1.145 233 T CB 0.057 69.005 68.868 0.133 0.000 0.982 233 T HN 0.420 nan 8.240 nan 0.000 0.544 234 R N 3.035 123.680 120.500 0.241 0.000 2.744 234 R HA 0.591 4.930 4.340 -0.001 0.000 0.279 234 R C -3.251 173.208 176.300 0.266 0.000 0.977 234 R CA -2.476 53.768 56.100 0.240 0.000 0.906 234 R CB 1.390 31.775 30.300 0.143 0.000 1.197 234 R HN 0.281 nan 8.270 nan 0.000 0.463 235 P HA 0.098 nan 4.420 nan 0.000 0.275 235 P C -0.400 176.808 177.300 -0.153 0.000 1.227 235 P CA -0.272 62.692 63.100 -0.227 0.000 0.781 235 P CB 1.551 33.156 31.700 -0.158 0.000 0.906 236 A N 1.892 124.569 122.820 -0.239 0.000 2.500 236 A HA 0.515 4.834 4.320 -0.001 0.000 0.267 236 A C 1.418 178.938 177.584 -0.106 0.000 1.290 236 A CA 0.346 52.311 52.037 -0.121 0.000 0.928 236 A CB -0.926 18.011 19.000 -0.104 0.000 1.066 236 A HN 0.692 nan 8.150 nan 0.000 0.516 237 G N 0.712 109.438 108.800 -0.124 0.000 2.199 237 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 237 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 237 G C 0.230 175.078 174.900 -0.087 0.000 0.982 237 G CA 0.736 45.783 45.100 -0.088 0.000 0.632 237 G HN 0.946 nan 8.290 nan 0.000 0.529 238 D N -1.227 119.108 120.400 -0.109 0.000 2.620 238 D HA 0.443 5.082 4.640 -0.001 0.000 0.260 238 D C 1.457 177.697 176.300 -0.100 0.000 1.367 238 D CA 0.580 54.529 54.000 -0.085 0.000 0.805 238 D CB -0.307 40.455 40.800 -0.064 0.000 1.096 238 D HN 1.547 nan 8.370 nan 0.000 0.488 239 G N 0.250 108.962 108.800 -0.147 0.000 2.175 239 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 239 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 239 G C 0.448 175.246 174.900 -0.170 0.000 0.982 239 G CA 0.483 45.499 45.100 -0.140 0.000 0.641 239 G HN 0.861 nan 8.290 nan 0.000 0.527 240 T N -1.765 112.636 114.554 -0.255 0.000 2.938 240 T HA 0.842 5.192 4.350 -0.001 0.000 0.285 240 T C -0.238 174.104 174.700 -0.597 0.000 1.028 240 T CA -0.881 61.104 62.100 -0.192 0.000 1.005 240 T CB 2.338 71.158 68.868 -0.079 0.000 1.157 240 T HN 0.420 nan 8.240 nan 0.000 0.550 241 F N 0.159 119.883 119.950 -0.377 0.000 2.631 241 F HA 0.699 5.225 4.527 -0.001 0.000 0.328 241 F C 0.114 175.360 175.800 -0.923 0.000 1.067 241 F CA -0.892 56.774 58.000 -0.557 0.000 0.969 241 F CB 2.249 40.955 39.000 -0.489 0.000 1.332 241 F HN 0.930 nan 8.300 nan 0.000 0.490 242 Q N 0.657 120.344 119.800 -0.188 0.000 2.511 242 Q HA 0.717 5.057 4.340 -0.001 0.000 0.289 242 Q C -1.910 174.335 176.000 0.407 0.000 1.021 242 Q CA -1.184 54.706 55.803 0.145 0.000 0.785 242 Q CB 3.515 32.400 28.738 0.244 0.000 1.472 242 Q HN 0.649 nan 8.270 nan 0.000 0.411 243 K N 0.712 121.418 120.400 0.510 0.000 2.597 243 K HA 0.487 4.806 4.320 -0.001 0.000 0.282 243 K C -2.037 174.717 176.600 0.257 0.000 0.975 243 K CA -0.586 55.878 56.287 0.295 0.000 0.867 243 K CB 1.777 34.439 32.500 0.270 0.000 1.465 243 K HN 0.832 nan 8.250 nan 0.000 0.417 244 W N 0.895 122.133 121.300 -0.104 0.000 3.107 244 W HA 0.826 5.486 4.660 -0.001 0.000 0.331 244 W C -1.996 174.418 176.519 -0.174 0.000 1.204 244 W CA -1.025 56.120 57.345 -0.334 0.000 1.184 244 W CB 1.446 30.262 29.460 -1.074 0.000 1.421 244 W HN 0.704 nan 8.180 nan 0.000 0.544 245 A N 2.238 125.287 122.820 0.380 0.000 2.455 245 A HA 0.720 5.039 4.320 -0.001 0.000 0.300 245 A C -0.820 177.150 177.584 0.644 0.000 1.040 245 A CA -0.379 51.894 52.037 0.393 0.000 0.697 245 A CB 1.631 20.777 19.000 0.244 0.000 1.265 245 A HN 0.973 nan 8.150 nan 0.000 0.407 246 S N 0.384 116.405 115.700 0.535 0.000 2.634 246 S HA 0.893 5.362 4.470 -0.001 0.000 0.296 246 S C -0.960 173.608 174.600 -0.054 0.000 1.104 246 S CA -0.564 57.791 58.200 0.257 0.000 0.920 246 S CB 1.620 64.905 63.200 0.142 0.000 1.111 246 S HN 2.121 nan 8.310 nan 0.000 0.493 247 V N 0.775 120.432 119.914 -0.429 0.000 3.012 247 V HA 0.676 4.795 4.120 -0.001 0.000 0.307 247 V C -1.547 174.263 176.094 -0.474 0.000 1.166 247 V CA -0.648 61.377 62.300 -0.459 0.000 0.974 247 V CB 2.161 33.583 31.823 -0.669 0.000 1.040 247 V HN 0.989 nan 8.190 nan 0.000 0.428 248 V N 6.106 125.817 119.914 -0.338 0.000 2.394 248 V HA 0.721 4.840 4.120 -0.001 0.000 0.282 248 V C 0.015 175.886 176.094 -0.370 0.000 1.031 248 V CA 0.090 62.199 62.300 -0.318 0.000 0.881 248 V CB 1.388 33.096 31.823 -0.192 0.000 0.982 248 V HN 1.023 nan 8.190 nan 0.000 0.451 249 V N 3.391 123.043 119.914 -0.437 0.000 3.102 249 V HA 0.784 4.903 4.120 -0.001 0.000 0.312 249 V C -2.987 172.972 176.094 -0.226 0.000 1.135 249 V CA -2.952 59.079 62.300 -0.447 0.000 1.022 249 V CB 2.296 33.535 31.823 -0.974 0.000 1.056 249 V HN 0.631 nan 8.190 nan 0.000 0.436 250 P HA 0.311 nan 4.420 nan 0.000 0.275 250 P C -0.526 176.776 177.300 0.003 0.000 1.227 250 P CA -0.221 62.874 63.100 -0.008 0.000 0.781 250 P CB 0.520 32.261 31.700 0.068 0.000 0.906 251 L N 3.174 124.397 121.223 0.000 0.000 2.490 251 L HA 0.293 4.632 4.340 -0.001 0.000 0.274 251 L C 1.384 178.294 176.870 0.067 0.000 1.201 251 L CA 1.794 56.650 54.840 0.026 0.000 0.869 251 L CB -0.998 41.075 42.059 0.023 0.000 1.123 251 L HN 0.773 nan 8.230 nan 0.000 0.484 252 G N 3.272 112.125 108.800 0.088 0.000 2.176 252 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.253 252 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.253 252 G C 0.764 175.731 174.900 0.111 0.000 0.979 252 G CA 0.539 45.695 45.100 0.094 0.000 0.641 252 G HN 0.654 nan 8.290 nan 0.000 0.530 253 K N -0.348 120.143 120.400 0.152 0.000 2.536 253 K HA 0.292 4.611 4.320 -0.001 0.000 0.203 253 K C 1.320 178.085 176.600 0.276 0.000 1.063 253 K CA 0.123 56.561 56.287 0.252 0.000 1.063 253 K CB 0.548 33.308 32.500 0.433 0.000 0.843 253 K HN 0.263 nan 8.250 nan 0.000 0.521 254 E N 1.594 121.899 120.200 0.175 0.000 2.153 254 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 254 E C 1.747 178.511 176.600 0.272 0.000 0.988 254 E CA 1.338 57.871 56.400 0.222 0.000 0.811 254 E CB -0.046 29.799 29.700 0.242 0.000 0.746 254 E HN 0.385 nan 8.360 nan 0.000 0.466 255 Q N -0.355 119.475 119.800 0.051 0.000 2.439 255 Q HA -0.161 4.179 4.340 -0.001 0.000 0.211 255 Q C 0.763 176.725 176.000 -0.064 0.000 0.978 255 Q CA 1.061 56.831 55.803 -0.054 0.000 0.897 255 Q CB -0.215 28.382 28.738 -0.235 0.000 0.956 255 Q HN 0.388 nan 8.270 nan 0.000 0.483 256 Y N -0.631 119.791 120.300 0.204 0.000 2.466 256 Y HA 0.206 4.755 4.550 -0.001 0.000 0.272 256 Y C -0.220 175.623 175.900 -0.094 0.000 1.169 256 Y CA -0.546 57.566 58.100 0.020 0.000 1.285 256 Y CB 0.172 38.571 38.460 -0.102 0.000 1.078 256 Y HN 0.044 nan 8.280 nan 0.000 0.523 257 Y N 0.001 120.477 120.300 0.293 0.000 2.360 257 Y HA 0.511 5.060 4.550 -0.001 0.000 0.337 257 Y C 0.446 176.628 175.900 0.471 0.000 1.039 257 Y CA -1.559 56.758 58.100 0.362 0.000 1.109 257 Y CB 1.497 40.103 38.460 0.243 0.000 1.201 257 Y HN -0.168 nan 8.280 nan 0.000 0.458 258 T N -0.881 114.018 114.554 0.576 0.000 2.886 258 T HA 0.461 4.810 4.350 -0.001 0.000 0.292 258 T C -0.881 173.754 174.700 -0.109 0.000 1.012 258 T CA -0.844 61.390 62.100 0.223 0.000 0.982 258 T CB 1.091 69.977 68.868 0.031 0.000 1.018 258 T HN 0.797 nan 8.240 nan 0.000 0.451 259 c N 4.172 122.380 118.600 -0.654 0.000 2.350 259 c HA 0.606 5.176 4.570 -0.001 0.000 0.348 259 c C -0.355 173.287 174.090 -0.745 0.000 1.260 259 c CA -0.290 55.435 56.329 -1.007 0.000 1.966 259 c CB -0.721 41.073 42.510 -1.193 0.000 2.380 259 c HN 0.991 nan 8.230 nan 0.000 0.535 260 H N 3.863 122.720 119.070 -0.355 0.000 2.529 260 H HA 0.532 5.087 4.556 -0.001 0.000 0.348 260 H C -0.927 174.170 175.328 -0.386 0.000 1.079 260 H CA -0.311 55.531 56.048 -0.344 0.000 1.198 260 H CB 1.922 31.541 29.762 -0.238 0.000 1.521 260 H HN 0.521 nan 8.280 nan 0.000 0.514 261 V N 4.720 124.392 119.914 -0.403 0.000 2.444 261 V HA 0.226 4.345 4.120 -0.001 0.000 0.294 261 V C -1.006 174.858 176.094 -0.383 0.000 1.022 261 V CA -0.821 61.303 62.300 -0.294 0.000 0.850 261 V CB 0.771 32.466 31.823 -0.213 0.000 0.992 261 V HN 0.570 nan 8.190 nan 0.000 0.426 262 Y N 3.730 124.006 120.300 -0.039 0.000 2.335 262 Y HA 0.748 5.298 4.550 -0.001 0.000 0.338 262 Y C 0.136 176.036 175.900 0.000 0.000 0.977 262 Y CA -0.484 57.605 58.100 -0.020 0.000 1.114 262 Y CB 1.390 39.831 38.460 -0.032 0.000 1.182 262 Y HN 0.701 nan 8.280 nan 0.000 0.463 263 H N 1.763 120.843 119.070 0.017 0.000 3.037 263 H HA 0.087 4.643 4.556 -0.001 0.000 0.336 263 H C 0.169 175.491 175.328 -0.010 0.000 1.323 263 H CA -0.469 55.550 56.048 -0.048 0.000 1.159 263 H CB 2.179 31.856 29.762 -0.141 0.000 1.882 263 H HN 0.844 nan 8.280 nan 0.000 0.535 264 Q N 2.000 121.491 119.800 -0.514 0.000 2.197 264 Q HA -0.078 4.262 4.340 -0.001 0.000 0.207 264 Q C 1.101 177.124 176.000 0.038 0.000 0.984 264 Q CA 2.047 57.708 55.803 -0.236 0.000 0.869 264 Q CB -0.238 28.297 28.738 -0.338 0.000 0.906 264 Q HN 0.736 nan 8.270 nan 0.000 0.426 265 G N -0.029 108.977 108.800 0.343 0.000 3.233 265 G HA2 0.234 4.193 3.960 -0.001 0.000 0.227 265 G HA3 0.234 4.193 3.960 -0.001 0.000 0.227 265 G C -0.054 174.952 174.900 0.178 0.000 1.175 265 G CA -0.318 44.956 45.100 0.289 0.000 0.781 265 G HN 0.182 nan 8.290 nan 0.000 0.542 266 L N 0.672 121.982 121.223 0.145 0.000 2.384 266 L HA 0.287 4.626 4.340 -0.001 0.000 0.261 266 L C -1.675 175.226 176.870 0.051 0.000 1.024 266 L CA -1.724 53.160 54.840 0.072 0.000 0.899 266 L CB 2.299 44.384 42.059 0.044 0.000 1.243 266 L HN -0.102 nan 8.230 nan 0.000 0.449 267 P HA -0.159 nan 4.420 nan 0.000 0.216 267 P C -0.268 177.048 177.300 0.028 0.000 1.154 267 P CA 1.415 64.534 63.100 0.033 0.000 0.865 267 P CB 0.329 32.045 31.700 0.027 0.000 0.789 268 E N -1.072 119.138 120.200 0.017 0.000 2.224 268 E HA 0.318 4.667 4.350 -0.001 0.000 0.265 268 E C -2.527 174.060 176.600 -0.022 0.000 0.878 268 E CA -2.564 53.841 56.400 0.008 0.000 0.759 268 E CB 1.252 30.955 29.700 0.004 0.000 1.164 268 E HN -0.001 nan 8.360 nan 0.000 0.414 269 P HA -0.045 nan 4.420 nan 0.000 0.266 269 P C -0.668 176.527 177.300 -0.175 0.000 1.193 269 P CA 0.220 63.212 63.100 -0.179 0.000 0.770 269 P CB 0.521 31.999 31.700 -0.370 0.000 0.836 270 L N 2.006 123.099 121.223 -0.216 0.000 2.371 270 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 270 L C 0.530 177.250 176.870 -0.250 0.000 1.124 270 L CA 0.202 54.931 54.840 -0.186 0.000 0.816 270 L CB 0.688 42.645 42.059 -0.169 0.000 1.129 270 L HN 0.316 nan 8.230 nan 0.000 0.448 271 T N 4.727 119.149 114.554 -0.221 0.000 2.840 271 T HA 0.677 5.027 4.350 -0.001 0.000 0.287 271 T C -0.573 173.990 174.700 -0.229 0.000 0.991 271 T CA -0.480 61.423 62.100 -0.328 0.000 0.964 271 T CB 1.236 69.972 68.868 -0.220 0.000 0.954 271 T HN 0.467 nan 8.240 nan 0.000 0.438 272 L N 1.320 122.389 121.223 -0.257 0.000 2.479 272 L HA 0.934 5.274 4.340 -0.001 0.000 0.255 272 L C -0.950 175.891 176.870 -0.049 0.000 1.026 272 L CA -1.569 53.200 54.840 -0.119 0.000 0.842 272 L CB 2.341 44.352 42.059 -0.081 0.000 1.444 272 L HN 0.662 nan 8.230 nan 0.000 0.409 273 R N -0.279 120.262 120.500 0.069 0.000 2.817 273 R HA 0.429 4.769 4.340 -0.001 0.000 0.268 273 R C -1.003 175.466 176.300 0.282 0.000 1.027 273 R CA -0.902 55.329 56.100 0.217 0.000 0.928 273 R CB 1.353 31.765 30.300 0.187 0.000 1.228 273 R HN 0.898 nan 8.270 nan 0.000 0.469 274 W N 0.000 121.413 121.300 0.189 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.435 57.345 0.149 0.000 1.226 274 W CB 0.000 29.566 29.460 0.176 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535